N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide

C28H32N8O2 — CID 174783982

IUPACN-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
SMILESCN1CCN(c2ccc(Nc3ncc4nc(NC(=O)c5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C28H32N8O2/c1-34-13-15-35(16-14-34)21-11-9-20(10-12-21)30-27-29-18-24-25(32-27)36(22-6-2-3-7-22)28(31-24)33-26(38)19-5-4-8-23(37)17-19/h4-5,8-12,17-18,22,37H,2-3,6-7,13-16H2,1H3,(H,29,30,32)(H,31,33,38)
InChIKeyWBSXWPWOBCCRPG-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.39
Rot. Bonds6

About N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide

N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide (PubChem CID 174783982) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
PubChem CID174783982
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
SMILESCN1CCN(c2ccc(Nc3ncc4nc(NC(=O)c5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C28H32N8O2/c1-34-13-15-35(16-14-34)21-11-9-20(10-12-21)30-27-29-18-24-25(32-27)36(22-6-2-3-7-22)28(31-24)33-26(38)19-5-4-8-23(37)17-19/h4-5,8-12,17-18,22,37H,2-3,6-7,13-16H2,1H3,(H,29,30,32)(H,31,33,38)
InChIKeyWBSXWPWOBCCRPG-UHFFFAOYSA-N
XLogP4.39
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide 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

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
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
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
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
7-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-N-phenylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634860
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
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

Frequently Asked Questions

What is the IUPAC name of N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide?
The IUPAC name of N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide (CID 174783982) is N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide is CN1CCN(c2ccc(Nc3ncc4nc(NC(=O)c5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide?
The InChIKey is WBSXWPWOBCCRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-34-13-15-35(16-14-34)21-11-9-20(10-12-21)30-27-29-18-24-25(32-27)36(22-6-2-3-7-22)28(31-24)33-26(38)19-5-4-8-23(37)17-19/h4-5,8-12,17-18,22,37H,2-3,6-7,13-16H2,1H3,(H,29,30,32)(H,31,33,38).
What are the key properties of N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide?
N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide has a molecular weight of 512.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide is sourced from PubChem (CID 174783982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).