2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine

C23H21ClN8O — CID 59704991

IUPAC2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine
SMILESCOC1CCC(n2c(-c3cncnc3)nc3cnc(-n4cnc5ccc(Cl)cc54)nc32)CC1
InChIInChI=1S/C23H21ClN8O/c1-33-17-5-3-16(4-6-17)32-21(14-9-25-12-26-10-14)29-19-11-27-23(30-22(19)32)31-13-28-18-7-2-15(24)8-20(18)31/h2,7-13,16-17H,3-6H2,1H3
InChIKeyRVZRIKVIXXFDNQ-UHFFFAOYSA-N
MW460.93 g/mol
LogP4.41
Rot. Bonds4

About 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine

2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine (PubChem CID 59704991) has the molecular formula C23H21ClN8O and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine
PubChem CID59704991
Molecular FormulaC23H21ClN8O
Molecular Weight460.93 g/mol
Exact Mass460.15
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine
SMILESCOC1CCC(n2c(-c3cncnc3)nc3cnc(-n4cnc5ccc(Cl)cc54)nc32)CC1
InChIInChI=1S/C23H21ClN8O/c1-33-17-5-3-16(4-6-17)32-21(14-9-25-12-26-10-14)29-19-11-27-23(30-22(19)32)31-13-28-18-7-2-15(24)8-20(18)31/h2,7-13,16-17H,3-6H2,1H3
InChIKeyRVZRIKVIXXFDNQ-UHFFFAOYSA-N
XLogP4.41
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24955117
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
CID 59704914
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one
CID 143654620
2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine
CID 59705009
8-(3-bromophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 59705025
4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-N-methylaniline
CID 104698563
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467
2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
CID 143788394
5-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-2-methylaniline
CID 115473239
9-cyclopropyl-N-(2,4-dimethoxyphenyl)-8-pyridin-4-ylpurin-2-amine
CID 24745012
9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-imidazo[4,5-c]pyridin-3-yl-8-methylpurine
CID 67047192

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine (CID 59704991) is 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine is COC1CCC(n2c(-c3cncnc3)nc3cnc(-n4cnc5ccc(Cl)cc54)nc32)CC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine?
The InChIKey is RVZRIKVIXXFDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O/c1-33-17-5-3-16(4-6-17)32-21(14-9-25-12-26-10-14)29-19-11-27-23(30-22(19)32)31-13-28-18-7-2-15(24)8-20(18)31/h2,7-13,16-17H,3-6H2,1H3.
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine?
2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine has a molecular weight of 460.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine is sourced from PubChem (CID 59704991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).