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

C42H27F3N12O4 — CID 143306727

IUPAC2-(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
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c1cc(F)cc2-n1c(=O)n([C@H]2CCOc3ccc(F)c(F)c32)c2nc(-n3cnc4ccccc43)ncc21
InChIInChI=1S/C42H27F3N12O4/c43-21-15-22-27(56-37-26(50-41(56)58)17-46-39(51-37)53-19-48-24-5-1-3-7-28(24)53)11-14-61-36(22)31(16-21)55-32-18-47-40(54-20-49-25-6-2-4-8-29(25)54)52-38(32)57(42(55)59)30-12-13-60-33-10-9-23(44)35(45)34(30)33/h1-10,15-20,27,30H,11-14H2,(H,50,58)/t27-,30-/m0/s1
InChIKeyVERMQIILYKDCPM-FIBWVYCGSA-N
MW820.75 g/mol
LogP5.85
Rot. Bonds5

About 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

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 (PubChem CID 143306727) has the molecular formula C42H27F3N12O4 and a molecular weight of 820.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID143306727
Molecular FormulaC42H27F3N12O4
Molecular Weight820.75 g/mol
Exact Mass820.22
IUPAC Name2-(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
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c1cc(F)cc2-n1c(=O)n([C@H]2CCOc3ccc(F)c(F)c32)c2nc(-n3cnc4ccccc43)ncc21
InChIInChI=1S/C42H27F3N12O4/c43-21-15-22-27(56-37-26(50-41(56)58)17-46-39(51-37)53-19-48-24-5-1-3-7-28(24)53)11-14-61-36(22)31(16-21)55-32-18-47-40(54-20-49-25-6-2-4-8-29(25)54)52-38(32)57(42(55)59)30-12-13-60-33-10-9-23(44)35(45)34(30)33/h1-10,15-20,27,30H,11-14H2,(H,50,58)/t27-,30-/m0/s1
InChIKeyVERMQIILYKDCPM-FIBWVYCGSA-N
XLogP5.85
TPSA170.38 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.75
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 45375956
(R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 11844913
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 11951225
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(chroman-4-yl)-7H-purin-8(9H)-one
CID 46879422
2-(benzimidazol-1-yl)-9-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879423
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(7-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879484
2-(benzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879485
(S)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879546
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 56592817
8H-Purin-8-one, 2-(6-fluoro-1H-benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]-7,9-dihydro-
CID 49831024
US11834453, Example 263
CID 162428946
US11834453, Example 70
CID 166927663

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c1cc(F)cc2-n1c(=O)n([C@H]2CCOc3ccc(F)c(F)c32)c2nc(-n3cnc4ccccc43)ncc21.
What is the InChIKey of 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?
The InChIKey is VERMQIILYKDCPM-FIBWVYCGSA-N. The full InChI is InChI=1S/C42H27F3N12O4/c43-21-15-22-27(56-37-26(50-41(56)58)17-46-39(51-37)53-19-48-24-5-1-3-7-28(24)53)11-14-61-36(22)31(16-21)55-32-18-47-40(54-20-49-25-6-2-4-8-29(25)54)52-38(32)57(42(55)59)30-12-13-60-33-10-9-23(44)35(45)34(30)33/h1-10,15-20,27,30H,11-14H2,(H,50,58)/t27-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 820.75 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).