Chemical identity

Xmd17-109

CAS not listed · C36H46N8O3

01Identity

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

Lazychem IDLC-55669
PubChem CID71604307
NameXmd17-109
CAS RNNot listed
Molecular formulaC36H46N8O3
Molecular weight638.8 g/mol
IUPAC name11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
InChIKeyXVBGRTMNFNMINE-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 71604307
Two-dimensional chemical structure of Xmd17-109
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 7 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count7
Secondary amines1
Tertiary amines3
N-methyl amine sites1
SMILESCCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
InChINot listed
Formula from structureC36H46N8O3
Molecular weight from structure638.8 g/mol

03Possible N-nitroso structures

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

Matched amine site2 candidates
Chemical structure of Xmd17-109 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 Xmd17-109, 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
C36H45N9O4
Candidate SMILES
CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N(N=O)c1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C35H43N9O4
Candidate SMILES
CCOc1cc(C(=O)N2CCC(N3CCN(N=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C

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.

04India 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.

05Names 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.

06Documented 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.

07Sources