7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one

C25H34N6O2 — CID 178099985

IUPAC7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCCC3)c3cnc(NCCCN4CCCC4)nc32)cc1
InChIInChI=1S/C25H34N6O2/c1-33-21-11-9-19(10-12-21)18-30-23-22(31(25(30)32)20-7-2-3-8-20)17-27-24(28-23)26-13-6-16-29-14-4-5-15-29/h9-12,17,20H,2-8,13-16,18H2,1H3,(H,26,27,28)
InChIKeyAFNMISBCWFXSOR-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.66
Rot. Bonds9

About 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one

7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one (PubChem CID 178099985) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one.

Molecular Properties

Compound Name7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
PubChem CID178099985
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCCC3)c3cnc(NCCCN4CCCC4)nc32)cc1
InChIInChI=1S/C25H34N6O2/c1-33-21-11-9-19(10-12-21)18-30-23-22(31(25(30)32)20-7-2-3-8-20)17-27-24(28-23)26-13-6-16-29-14-4-5-15-29/h9-12,17,20H,2-8,13-16,18H2,1H3,(H,26,27,28)
InChIKeyAFNMISBCWFXSOR-UHFFFAOYSA-N
XLogP3.66
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178100261
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
8-cyclohexyl-2-(3-piperidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 18375238
2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100096
2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100075
2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide
CID 178100178
tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
CID 178100038
ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 68583351
8-phenyl-2-(3-piperidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 69378325
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 42862764
8-cyclohexyl-2-(2-methoxyethylamino)-N-methyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-2-[2-(4-methoxyphenyl)ethylamino]-N-methyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-N-methyl-2-(2-morpholin-4-ylethylamino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-N-methyl-5-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 159001906

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The IUPAC name of 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one (CID 178099985) is 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one.
What is the SMILES notation for 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The canonical SMILES for 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one is COc1ccc(Cn2c(=O)n(C3CCCC3)c3cnc(NCCCN4CCCC4)nc32)cc1.
What is the InChIKey of 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The InChIKey is AFNMISBCWFXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-33-21-11-9-19(10-12-21)18-30-23-22(31(25(30)32)20-7-2-3-8-20)17-27-24(28-23)26-13-6-16-29-14-4-5-15-29/h9-12,17,20H,2-8,13-16,18H2,1H3,(H,26,27,28).
What are the key properties of 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one has a molecular weight of 450.59 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one is sourced from PubChem (CID 178099985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).