1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one

C27H32ClN5O — CID 44570652

IUPAC1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one
SMILESCCCCCN(CCCCC)c1nc2c(ncn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN5O/c1-3-5-10-18-31(19-11-6-4-2)27-30-25-24(29-20-32(25)22-12-8-7-9-13-22)26(34)33(27)23-16-14-21(28)15-17-23/h7-9,12-17,20H,3-6,10-11,18-19H2,1-2H3
InChIKeyJIMISSSKFINYOF-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.41
Rot. Bonds11

About 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one

1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one (PubChem CID 44570652) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one
PubChem CID44570652
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one
SMILESCCCCCN(CCCCC)c1nc2c(ncn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN5O/c1-3-5-10-18-31(19-11-6-4-2)27-30-25-24(29-20-32(25)22-12-8-7-9-13-22)26(34)33(27)23-16-14-21(28)15-17-23/h7-9,12-17,20H,3-6,10-11,18-19H2,1-2H3
InChIKeyJIMISSSKFINYOF-UHFFFAOYSA-N
XLogP6.41
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Arofylline
CID 166553
Kmup 1
CID 10453764
(1-Benzyl-1h-Imidazol-4-Yl)[4-(2-Chlorophenyl)piperazin-1-Yl]methanone
CID 74983356
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
CID 135445239
2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
CID 135497108
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
CID 135497121
2-anilino-9-[4-(diallylamino)butyl]-1H-purin-6-one
CID 135499906
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
8-[4-(3-Chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 663089

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one (CID 44570652) is 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one is CCCCCN(CCCCC)c1nc2c(ncn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one?
The InChIKey is JIMISSSKFINYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O/c1-3-5-10-18-31(19-11-6-4-2)27-30-25-24(29-20-32(25)22-12-8-7-9-13-22)26(34)33(27)23-16-14-21(28)15-17-23/h7-9,12-17,20H,3-6,10-11,18-19H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one?
1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one has a molecular weight of 478.04 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one is sourced from PubChem (CID 44570652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).