4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide

C27H32N10O — CID 54760772

IUPAC4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(NC(=O)c2ccc(Nc3ncc4nc(Nc5cccnc5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H32N10O/c1-35-13-15-36(16-14-35)34-25(38)19-8-10-20(11-9-19)30-26-29-18-23-24(33-26)37(22-6-2-3-7-22)27(32-23)31-21-5-4-12-28-17-21/h4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,31,32)(H,34,38)(H,29,30,33)
InChIKeyVZDOXQUMBOABFX-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.72
Rot. Bonds7

About 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide

4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 54760772) has the molecular formula C27H32N10O and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID54760772
Molecular FormulaC27H32N10O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(NC(=O)c2ccc(Nc3ncc4nc(Nc5cccnc5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H32N10O/c1-35-13-15-36(16-14-35)34-25(38)19-8-10-20(11-9-19)30-26-29-18-23-24(33-26)37(22-6-2-3-7-22)27(32-23)31-21-5-4-12-28-17-21/h4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,31,32)(H,34,38)(H,29,30,33)
InChIKeyVZDOXQUMBOABFX-UHFFFAOYSA-N
XLogP3.72
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine;9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 157163357
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
CID 54759463
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 172553766
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356164
2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 155058914

Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide (CID 54760772) is 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide is CN1CCN(NC(=O)c2ccc(Nc3ncc4nc(Nc5cccnc5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VZDOXQUMBOABFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O/c1-35-13-15-36(16-14-35)34-25(38)19-8-10-20(11-9-19)30-26-29-18-23-24(33-26)37(22-6-2-3-7-22)27(32-23)31-21-5-4-12-28-17-21/h4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,31,32)(H,34,38)(H,29,30,33).
What are the key properties of 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide?
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 512.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 54760772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).