Chemical identity

6-(5-Chloropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine-5,7-diyl bis(4-methylpiperazine-1-carboxylate)

CAS not listed · C23H29ClN8O4

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-33183
PubChem CID167713275
Name6-(5-Chloropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine-5,7-diyl bis(4-methylpiperazine-1-carboxylate)
CAS RNNot listed
Molecular formulaC23H29ClN8O4
Molecular weight517.0 g/mol
IUPAC name[6-(5-chloro-2-pyridinyl)-5-(4-methylpiperazine-1-carbonyl)oxy-5,7-dihydropyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
InChIKeyTVACTVKDYMQJPL-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 167713275
Two-dimensional chemical structure of 6-(5-Chloropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine-5,7-diyl bis(4-methylpiperazine-1-carboxylate)
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres2
Ring count5
Secondary amines0
Tertiary amines3
N-methyl amine sites2
SMILESCN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(N2C4=NC=C(C=C4)Cl)OC(=O)N5CCN(CC5)C
InChINot listed
Formula from structureC23H29ClN8O4
Molecular weight from structure517.0 g/mol

03Stereochemistry

The published structure contains 0 defined and 2 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres2Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 6-(5-Chloropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine-5,7-diyl bis(4-methylpiperazine-1-carboxylate) with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from 6-(5-Chloropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine-5,7-diyl bis(4-methylpiperazine-1-carboxylate), with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C22H26ClN9O5
Candidate SMILES
CN1CCN(C(=O)OC2c3nccnc3C(OC(=O)N3CCN(N=O)CC3)N2c2ccc(Cl)cn2)CC1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources