2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one

C21H21F2N7O2 — CID 24830381

IUPAC2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(N3CC[C@H](F)C3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C21H21F2N7O2/c22-12-1-2-15-16(9-12)29(11-24-15)20-26-18(28-6-3-13(23)10-28)17-19(27-20)30(21(31)25-17)14-4-7-32-8-5-14/h1-2,9,11,13-14H,3-8,10H2,(H,25,31)/t13-/m0/s1
InChIKeyPMLSFAKGXIUTSN-ZDUSSCGKSA-N
MW441.44 g/mol
LogP2.50
Rot. Bonds3

About 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24830381) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24830381
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(N3CC[C@H](F)C3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C21H21F2N7O2/c22-12-1-2-15-16(9-12)29(11-24-15)20-26-18(28-6-3-13(23)10-28)17-19(27-20)30(21(31)25-17)14-4-7-32-8-5-14/h1-2,9,11,13-14H,3-8,10H2,(H,25,31)/t13-/m0/s1
InChIKeyPMLSFAKGXIUTSN-ZDUSSCGKSA-N
XLogP2.50
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
CID 24831819
3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 91548002
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
CID 59704914
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
CID 143654623
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
8-(3-bromophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 59705025

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one (CID 24830381) is 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(N3CC[C@H](F)C3)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is PMLSFAKGXIUTSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c22-12-1-2-15-16(9-12)29(11-24-15)20-26-18(28-6-3-13(23)10-28)17-19(27-20)30(21(31)25-17)14-4-7-32-8-5-14/h1-2,9,11,13-14H,3-8,10H2,(H,25,31)/t13-/m0/s1.
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 441.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24830381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).