2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one

C22H16F2N6O2 — CID 59846348

IUPAC2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CC[C@@H](O)c2c(F)cc(F)cc21
InChIInChI=1S/C22H16F2N6O2/c23-11-7-12-16(5-6-18(31)19(12)13(24)8-11)30-20-15(27-22(30)32)9-25-21(28-20)29-10-26-14-3-1-2-4-17(14)29/h1-4,7-10,16,18,31H,5-6H2,(H,27,32)/t16-,18-/m1/s1
InChIKeyIPCPPUPOUMSAPB-SJLPKXTDSA-N
MW434.41 g/mol
LogP3.15
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one

2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one (PubChem CID 59846348) has the molecular formula C22H16F2N6O2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
PubChem CID59846348
Molecular FormulaC22H16F2N6O2
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CC[C@@H](O)c2c(F)cc(F)cc21
InChIInChI=1S/C22H16F2N6O2/c23-11-7-12-16(5-6-18(31)19(12)13(24)8-11)30-20-15(27-22(30)32)9-25-21(28-20)29-10-26-14-3-1-2-4-17(14)29/h1-4,7-10,16,18,31H,5-6H2,(H,27,32)/t16-,18-/m1/s1
InChIKeyIPCPPUPOUMSAPB-SJLPKXTDSA-N
XLogP3.15
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-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

2-(benzimidazol-1-yl)-9-[(1R,4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 70798247
2-(benzimidazol-1-yl)-9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846304
2-(benzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 71218910
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467
9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imidazo[4,5-c]pyridin-1-yl-7H-purin-8-one
CID 59846357
2-(benzimidazol-1-yl)-9-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-8-one
CID 141158633
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460
2-(benzimidazol-1-yl)-7-[(4S)-4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-9-[(4S)-5,6-difluoro-3,4-dihydro-2H-chromen-4-yl]purin-8-one
CID 143306727
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one (CID 59846348) is 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CC[C@@H](O)c2c(F)cc(F)cc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
The InChIKey is IPCPPUPOUMSAPB-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H16F2N6O2/c23-11-7-12-16(5-6-18(31)19(12)13(24)8-11)30-20-15(27-22(30)32)9-25-21(28-20)29-10-26-14-3-1-2-4-17(14)29/h1-4,7-10,16,18,31H,5-6H2,(H,27,32)/t16-,18-/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one has a molecular weight of 434.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one is sourced from PubChem (CID 59846348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).