1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea

C25H29N9O — CID 10183766

IUPAC1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea
SMILESN#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2nc1NC(=O)NC1CCCCC1
InChIInChI=1S/C25H29N9O/c26-15-17-14-18-16-28-24(29-20-6-8-21(9-7-20)34-12-10-27-11-13-34)32-23(18)31-22(17)33-25(35)30-19-4-2-1-3-5-19/h6-9,14,16,19,27H,1-5,10-13H2,(H3,28,29,30,31,32,33,35)
InChIKeyXSDIGEOCQDHWOK-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.50
Rot. Bonds5

About 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea

1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea (PubChem CID 10183766) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea
PubChem CID10183766
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea
SMILESN#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2nc1NC(=O)NC1CCCCC1
InChIInChI=1S/C25H29N9O/c26-15-17-14-18-16-28-24(29-20-6-8-21(9-7-20)34-12-10-27-11-13-34)32-23(18)31-22(17)33-25(35)30-19-4-2-1-3-5-19/h6-9,14,16,19,27H,1-5,10-13H2,(H3,28,29,30,31,32,33,35)
InChIKeyXSDIGEOCQDHWOK-UHFFFAOYSA-N
XLogP3.50
TPSA130.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10138032
1-cyclopentyl-2-oxo-7-(4-piperazin-1-ylanilino)-1,6-naphthyridine-3-carbonitrile
CID 155458659
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
CID 59363109
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038
4-methyl-N-[2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 10204086
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071
2-(4-cyanoanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250453
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072
1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 22134731
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
N-cyclohexyl-2-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109298915

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea?
The IUPAC name of 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea (CID 10183766) is 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea is N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2nc1NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea?
The InChIKey is XSDIGEOCQDHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c26-15-17-14-18-16-28-24(29-20-6-8-21(9-7-20)34-12-10-27-11-13-34)32-23(18)31-22(17)33-25(35)30-19-4-2-1-3-5-19/h6-9,14,16,19,27H,1-5,10-13H2,(H3,28,29,30,31,32,33,35).
What are the key properties of 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea?
1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea has a molecular weight of 471.57 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea is sourced from PubChem (CID 10183766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).