1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one

C22H20ClN5O — CID 44570653

IUPAC1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(N2CCCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O/c23-16-9-11-18(12-10-16)28-21(29)19-20(25-22(28)26-13-5-2-6-14-26)27(15-24-19)17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14H2
InChIKeyCMAKPPYGBXWAOJ-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.22
Rot. Bonds3

About 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one

1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one (PubChem CID 44570653) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one
PubChem CID44570653
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(N2CCCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O/c23-16-9-11-18(12-10-16)28-21(29)19-20(25-22(28)26-13-5-2-6-14-26)27(15-24-19)17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14H2
InChIKeyCMAKPPYGBXWAOJ-UHFFFAOYSA-N
XLogP4.22
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[4-(1-piperidyl)-1-piperidyl]butyl]-1H-purin-6-one
CID 135476603
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
2-anilino-9-[4-[2-(1-piperidylmethyl)pyrrolidin-1-yl]butyl]-1H-purin-6-one
CID 135518357
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one (CID 44570653) is 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one is O=c1c2ncn(-c3ccccc3)c2nc(N2CCCCC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one?
The InChIKey is CMAKPPYGBXWAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-16-9-11-18(12-10-16)28-21(29)19-20(25-22(28)26-13-5-2-6-14-26)27(15-24-19)17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14H2.
What are the key properties of 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one?
1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one has a molecular weight of 405.89 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one is sourced from PubChem (CID 44570653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).