9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one

C20H27N7O — CID 58016031

IUPAC9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
SMILESCCC(CC)n1c(=O)[nH]c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C20H27N7O/c1-3-15(4-2)27-18-17(24-20(27)28)13-22-19(25-18)23-14-5-7-16(8-6-14)26-11-9-21-10-12-26/h5-8,13,15,21H,3-4,9-12H2,1-2H3,(H,24,28)(H,22,23,25)
InChIKeyOWSQVSJZNDWBQZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.63
Rot. Bonds6

About 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one

9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one (PubChem CID 58016031) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one.

Molecular Properties

Compound Name9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
PubChem CID58016031
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
SMILESCCC(CC)n1c(=O)[nH]c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C20H27N7O/c1-3-15(4-2)27-18-17(24-20(27)28)13-22-19(25-18)23-14-5-7-16(8-6-14)26-11-9-21-10-12-26/h5-8,13,15,21H,3-4,9-12H2,1-2H3,(H,24,28)(H,22,23,25)
InChIKeyOWSQVSJZNDWBQZ-UHFFFAOYSA-N
XLogP2.63
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide
CID 58015971
6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 161342534
N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58015796
N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126493171
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58015776
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636

Frequently Asked Questions

What is the IUPAC name of 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one?
The IUPAC name of 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one (CID 58016031) is 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one.
What is the SMILES notation for 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one?
The canonical SMILES for 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one is CCC(CC)n1c(=O)[nH]c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one?
The InChIKey is OWSQVSJZNDWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-3-15(4-2)27-18-17(24-20(27)28)13-22-19(25-18)23-14-5-7-16(8-6-14)26-11-9-21-10-12-26/h5-8,13,15,21H,3-4,9-12H2,1-2H3,(H,24,28)(H,22,23,25).
What are the key properties of 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one?
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one has a molecular weight of 381.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one is sourced from PubChem (CID 58016031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).