4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide

C24H33N7O3 — CID 67159076

IUPAC4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCN(C)C)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C24H33N7O3/c1-29(2)13-7-12-25-22(32)16-10-11-18(20(14-16)34-4)27-23-26-15-19-21(28-23)31(24(33)30(19)3)17-8-5-6-9-17/h10-11,14-15,17H,5-9,12-13H2,1-4H3,(H,25,32)(H,26,27,28)
InChIKeyKAMZWBAQFQVHRK-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.68
Rot. Bonds9

About 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide

4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide (PubChem CID 67159076) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
PubChem CID67159076
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCN(C)C)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C24H33N7O3/c1-29(2)13-7-12-25-22(32)16-10-11-18(20(14-16)34-4)27-23-26-15-19-21(28-23)31(24(33)30(19)3)17-8-5-6-9-17/h10-11,14-15,17H,5-9,12-13H2,1-4H3,(H,25,32)(H,26,27,28)
InChIKeyKAMZWBAQFQVHRK-UHFFFAOYSA-N
XLogP2.68
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide 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

4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 25196891
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 58015056
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methylbenzamide
CID 58015024
4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 66746048
4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67076185
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
CID 25004954
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide;molecular hydrogen
CID 143913165
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 58153933
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 67392142

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?
The IUPAC name of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide (CID 67159076) is 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?
The canonical SMILES for 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCN(C)C)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C.
What is the InChIKey of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?
The InChIKey is KAMZWBAQFQVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-29(2)13-7-12-25-22(32)16-10-11-18(20(14-16)34-4)27-23-26-15-19-21(28-23)31(24(33)30(19)3)17-8-5-6-9-17/h10-11,14-15,17H,5-9,12-13H2,1-4H3,(H,25,32)(H,26,27,28).
What are the key properties of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide has a molecular weight of 467.57 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide is sourced from PubChem (CID 67159076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).