6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol

C44H37ClF2N14O6 — CID 159184628

IUPAC6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol
SMILESO=c1[nH]c2c(Cl)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.O=c1[nH]c2c(Oc3cccnc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.Oc1cccnc1
InChIInChI=1S/C22H18FN7O3.C17H14ClFN6O2.C5H5NO/c23-13-3-4-16-17(10-13)29(12-25-16)21-27-19-18(20(28-21)33-15-2-1-7-24-11-15)26-22(31)30(19)14-5-8-32-9-6-14;18-14-13-15(25(17(26)21-13)10-3-5-27-6-4-10)23-16(22-14)24-8-20-11-2-1-9(19)7-12(11)24;7-5-2-1-3-6-4-5/h1-4,7,10-12,14H,5-6,8-9H2,(H,26,31);1-2,7-8,10H,3-6H2,(H,21,26);1-4,7H
InChIKeyKNIDVCSYXZKMLV-UHFFFAOYSA-N
MW931.32 g/mol
LogP6.53
Rot. Bonds6

About 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol

6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol (PubChem CID 159184628) has the molecular formula C44H37ClF2N14O6 and a molecular weight of 931.32 g/mol. Its IUPAC name is 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol.

Molecular Properties

Compound Name6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol
PubChem CID159184628
Molecular FormulaC44H37ClF2N14O6
Molecular Weight931.32 g/mol
Exact Mass930.27
IUPAC Name6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol
SMILESO=c1[nH]c2c(Cl)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.O=c1[nH]c2c(Oc3cccnc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.Oc1cccnc1
InChIInChI=1S/C22H18FN7O3.C17H14ClFN6O2.C5H5NO/c23-13-3-4-16-17(10-13)29(12-25-16)21-27-19-18(20(28-21)33-15-2-1-7-24-11-15)26-22(31)30(19)14-5-8-32-9-6-14;18-14-13-15(25(17(26)21-13)10-3-5-27-6-4-10)23-16(22-14)24-8-20-11-2-1-9(19)7-12(11)24;7-5-2-1-3-6-4-5/h1-4,7,10-12,14H,5-6,8-9H2,(H,26,31);1-2,7-8,10H,3-6H2,(H,21,26);1-4,7H
InChIKeyKNIDVCSYXZKMLV-UHFFFAOYSA-N
XLogP6.53
TPSA236.48 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.32
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol?
The IUPAC name of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol (CID 159184628) is 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol.
What is the SMILES notation for 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol?
The canonical SMILES for 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol is O=c1[nH]c2c(Cl)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.O=c1[nH]c2c(Oc3cccnc3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.Oc1cccnc1.
What is the InChIKey of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol?
The InChIKey is KNIDVCSYXZKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3.C17H14ClFN6O2.C5H5NO/c23-13-3-4-16-17(10-13)29(12-25-16)21-27-19-18(20(28-21)33-15-2-1-7-24-11-15)26-22(31)30(19)14-5-8-32-9-6-14;18-14-13-15(25(17(26)21-13)10-3-5-27-6-4-10)23-16(22-14)24-8-20-11-2-1-9(19)7-12(11)24;7-5-2-1-3-6-4-5/h1-4,7,10-12,14H,5-6,8-9H2,(H,26,31);1-2,7-8,10H,3-6H2,(H,21,26);1-4,7H.
What are the key properties of 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol?
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol has a molecular weight of 931.32 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol is sourced from PubChem (CID 159184628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).