2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one

C44H32F2N12O3 — CID 143306686

IUPAC2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one
SMILESC[C@]1(n2c(=O)[nH]c3ccc(-n4cnc5ccc(F)cc54)nc32)CC(n2c(=O)n(C3CCOc4ccc(F)cc43)c3nc(-n4cnc5ccccc54)ncc32)Cc2ncccc21
InChIInChI=1S/C44H32F2N12O3/c1-44(58-39-31(51-42(58)59)11-13-38(52-39)54-22-49-30-10-8-25(46)18-35(30)54)20-26(19-32-28(44)5-4-15-47-32)56-36-21-48-41(55-23-50-29-6-2-3-7-34(29)55)53-40(36)57(43(56)60)33-14-16-61-37-12-9-24(45)17-27(33)37/h2-13,15,17-18,21-23,26,33H,14,16,19-20H2,1H3,(H,51,59)/t26?,33?,44-/m0/s1
InChIKeyYZHLGYDNKVEMRS-WIMWOLJLSA-N
MW814.82 g/mol
LogP6.30
Rot. Bonds5

About 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one

2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one (PubChem CID 143306686) has the molecular formula C44H32F2N12O3 and a molecular weight of 814.82 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one
PubChem CID143306686
Molecular FormulaC44H32F2N12O3
Molecular Weight814.82 g/mol
Exact Mass814.27
IUPAC Name2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one
SMILESC[C@]1(n2c(=O)[nH]c3ccc(-n4cnc5ccc(F)cc54)nc32)CC(n2c(=O)n(C3CCOc4ccc(F)cc43)c3nc(-n4cnc5ccccc54)ncc32)Cc2ncccc21
InChIInChI=1S/C44H32F2N12O3/c1-44(58-39-31(51-42(58)59)11-13-38(52-39)54-22-49-30-10-8-25(46)18-35(30)54)20-26(19-32-28(44)5-4-15-47-32)56-36-21-48-41(55-23-50-29-6-2-3-7-34(29)55)53-40(36)57(43(56)60)33-14-16-61-37-12-9-24(45)17-27(33)37/h2-13,15,17-18,21-23,26,33H,14,16,19-20H2,1H3,(H,51,59)/t26?,33?,44-/m0/s1
InChIKeyYZHLGYDNKVEMRS-WIMWOLJLSA-N
XLogP6.30
TPSA161.15 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.82
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-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 454
CID 167318632
US11834453, Example 481
CID 167318706

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one (CID 143306686) is 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one is C[C@]1(n2c(=O)[nH]c3ccc(-n4cnc5ccc(F)cc54)nc32)CC(n2c(=O)n(C3CCOc4ccc(F)cc43)c3nc(-n4cnc5ccccc54)ncc32)Cc2ncccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one?
The InChIKey is YZHLGYDNKVEMRS-WIMWOLJLSA-N. The full InChI is InChI=1S/C44H32F2N12O3/c1-44(58-39-31(51-42(58)59)11-13-38(52-39)54-22-49-30-10-8-25(46)18-35(30)54)20-26(19-32-28(44)5-4-15-47-32)56-36-21-48-41(55-23-50-29-6-2-3-7-34(29)55)53-40(36)57(43(56)60)33-14-16-61-37-12-9-24(45)17-27(33)37/h2-13,15,17-18,21-23,26,33H,14,16,19-20H2,1H3,(H,51,59)/t26?,33?,44-/m0/s1.
What are the key properties of 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one?
2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one has a molecular weight of 814.82 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one is sourced from PubChem (CID 143306686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).