4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one

C24H20ClN7O — CID 143654620

IUPAC4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one
SMILESCc1nc2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCC(=O)CC1
InChIInChI=1S/C24H20ClN7O/c1-14-28-22-21(15-8-10-26-11-9-15)29-24(31-13-27-19-7-2-16(25)12-20(19)31)30-23(22)32(14)17-3-5-18(33)6-4-17/h2,7-13,17H,3-6H2,1H3
InChIKeyMBSZNKYMBPXWIX-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.87
Rot. Bonds3

About 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one

4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one (PubChem CID 143654620) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one
PubChem CID143654620
Molecular FormulaC24H20ClN7O
Molecular Weight457.93 g/mol
Exact Mass457.14
IUPAC Name4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one
SMILESCc1nc2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCC(=O)CC1
InChIInChI=1S/C24H20ClN7O/c1-14-28-22-21(15-8-10-26-11-9-15)29-24(31-13-27-19-7-2-16(25)12-20(19)31)30-23(22)32(14)17-3-5-18(33)6-4-17/h2,7-13,17H,3-6H2,1H3
InChIKeyMBSZNKYMBPXWIX-UHFFFAOYSA-N
XLogP4.87
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one with MolForge

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Related Compounds

2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine
CID 59704991
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
CID 59704914
6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one
CID 70920886
2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
CID 143788394
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
9-cyclopropyl-6-(3,5-dimethoxyphenyl)-8-pyridin-4-ylpurin-2-amine
CID 142780304
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
CID 24830542
6-chloro-1-cyclobutylbenzimidazole
CID 126553044
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467
5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 115471621
4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-N-methylaniline
CID 104698563

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one?
The IUPAC name of 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one (CID 143654620) is 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one?
The canonical SMILES for 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one is Cc1nc2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCC(=O)CC1.
What is the InChIKey of 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one?
The InChIKey is MBSZNKYMBPXWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-14-28-22-21(15-8-10-26-11-9-15)29-24(31-13-27-19-7-2-16(25)12-20(19)31)30-23(22)32(14)17-3-5-18(33)6-4-17/h2,7-13,17H,3-6H2,1H3.
What are the key properties of 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one?
4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one has a molecular weight of 457.93 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one is sourced from PubChem (CID 143654620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).