2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one

C22H18ClN7O2 — CID 24831008

IUPAC2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H18ClN7O2/c23-14-1-2-16-17(11-14)29(12-25-16)21-26-18(13-3-7-24-8-4-13)19-20(28-21)30(22(31)27-19)15-5-9-32-10-6-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,27,31)
InChIKeyPSYGEKVVWUUSPU-UHFFFAOYSA-N
MW447.89 g/mol
LogP3.53
Rot. Bonds3

About 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one (PubChem CID 24831008) has the molecular formula C22H18ClN7O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one
PubChem CID24831008
Molecular FormulaC22H18ClN7O2
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C22H18ClN7O2/c23-14-1-2-16-17(11-14)29(12-25-16)21-26-18(13-3-7-24-8-4-13)19-20(28-21)30(22(31)27-19)15-5-9-32-10-6-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,27,31)
InChIKeyPSYGEKVVWUUSPU-UHFFFAOYSA-N
XLogP3.53
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one (CID 24831008) is 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one is O=c1[nH]c2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one?
The InChIKey is PSYGEKVVWUUSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2/c23-14-1-2-16-17(11-14)29(12-25-16)21-26-18(13-3-7-24-8-4-13)19-20(28-21)30(22(31)27-19)15-5-9-32-10-6-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,27,31).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one has a molecular weight of 447.89 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one is sourced from PubChem (CID 24831008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).