2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one

C22H29N5O2 — CID 178100225

IUPAC2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
SMILESCCCCNc1ncc2c(n1)n(Cc1cccc(OC)c1)c(=O)n2C1CCCC1
InChIInChI=1S/C22H29N5O2/c1-3-4-12-23-21-24-14-19-20(25-21)26(15-16-8-7-11-18(13-16)29-2)22(28)27(19)17-9-5-6-10-17/h7-8,11,13-14,17H,3-6,9-10,12,15H2,1-2H3,(H,23,24,25)
InChIKeyORJGDUZCAZNWJJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.98
Rot. Bonds8

About 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one

2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one (PubChem CID 178100225) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
PubChem CID178100225
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
SMILESCCCCNc1ncc2c(n1)n(Cc1cccc(OC)c1)c(=O)n2C1CCCC1
InChIInChI=1S/C22H29N5O2/c1-3-4-12-23-21-24-14-19-20(25-21)26(15-16-8-7-11-18(13-16)29-2)22(28)27(19)17-9-5-6-10-17/h7-8,11,13-14,17H,3-6,9-10,12,15H2,1-2H3,(H,23,24,25)
InChIKeyORJGDUZCAZNWJJ-UHFFFAOYSA-N
XLogP3.98
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178099985
7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178100261
2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100096
tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
CID 178100038
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
N-butyl-6-methoxyquinazolin-2-amine
CID 141287869
4-N-[(3-methoxyphenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80773950
2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
CID 144944367
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620
2-[3-[9-[(4-methoxyphenyl)methyl]-8-oxo-2-[4-(trifluoromethyl)anilino]purin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100075
8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163839

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one?
The IUPAC name of 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one (CID 178100225) is 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one.
What is the SMILES notation for 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one?
The canonical SMILES for 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one is CCCCNc1ncc2c(n1)n(Cc1cccc(OC)c1)c(=O)n2C1CCCC1.
What is the InChIKey of 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one?
The InChIKey is ORJGDUZCAZNWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-4-12-23-21-24-14-19-20(25-21)26(15-16-8-7-11-18(13-16)29-2)22(28)27(19)17-9-5-6-10-17/h7-8,11,13-14,17H,3-6,9-10,12,15H2,1-2H3,(H,23,24,25).
What are the key properties of 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one?
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one has a molecular weight of 395.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one is sourced from PubChem (CID 178100225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).