2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one

C61H45FN18O5 — CID 143306744

IUPAC2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one
SMILESO=C1CCC(n2c(=O)n(C3Cc4ncccc4C(n4c(=O)n(C5CC(n6c(=O)[nH]c7cnc(-n8cnc9ccccc98)nc76)c6c(F)cccc6O5)c5ccc(-n6cnc7ccccc76)nc54)C3)c3cnc(-n4cnc5ccccc54)nc32)CC1
InChIInChI=1S/C61H45FN18O5/c62-37-10-7-17-50-53(37)48(79-54-42(69-59(79)82)28-64-57(71-54)74-31-67-39-12-2-5-15-44(39)74)27-52(85-50)78-46-22-23-51(73-30-66-38-11-1-4-14-43(38)73)70-55(46)80(61(78)84)47-26-34(25-41-36(47)9-8-24-63-41)76-49-29-65-58(75-32-68-40-13-3-6-16-45(40)75)72-56(49)77(60(76)83)33-18-20-35(81)21-19-33/h1-17,22-24,28-34,47-48,52H,18-21,25-27H2,(H,69,82)
InChIKeyMCGGCNPWVQWEAM-UHFFFAOYSA-N
MW1129.15 g/mol
LogP8.12
Rot. Bonds8

About 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one

2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one (PubChem CID 143306744) has the molecular formula C61H45FN18O5 and a molecular weight of 1129.15 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one
PubChem CID143306744
Molecular FormulaC61H45FN18O5
Molecular Weight1129.15 g/mol
Exact Mass1128.38
IUPAC Name2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one
SMILESO=C1CCC(n2c(=O)n(C3Cc4ncccc4C(n4c(=O)n(C5CC(n6c(=O)[nH]c7cnc(-n8cnc9ccccc98)nc76)c6c(F)cccc6O5)c5ccc(-n6cnc7ccccc76)nc54)C3)c3cnc(-n4cnc5ccccc54)nc32)CC1
InChIInChI=1S/C61H45FN18O5/c62-37-10-7-17-50-53(37)48(79-54-42(69-59(79)82)28-64-57(71-54)74-31-67-39-12-2-5-15-44(39)74)27-52(85-50)78-46-22-23-51(73-30-66-38-11-1-4-14-43(38)73)70-55(46)80(61(78)84)47-26-34(25-41-36(47)9-8-24-63-41)76-49-29-65-58(75-32-68-40-13-3-6-16-45(40)75)72-56(49)77(60(76)83)33-18-20-35(81)21-19-33/h1-17,22-24,28-34,47-48,52H,18-21,25-27H2,(H,69,82)
InChIKeyMCGGCNPWVQWEAM-UHFFFAOYSA-N
XLogP8.12
TPSA248.75 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.15
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one with MolForge

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Related Compounds

9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one
CID 59726952
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one
CID 59727035
2-(benzimidazol-1-yl)-9-[2-[2-(benzimidazol-1-yl)-9-(2,3-dihydro-1-benzofuran-3-yl)-8-oxopurin-7-yl]-3,4-dihydro-2H-chromen-4-yl]-7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]purin-8-one
CID 143306634
7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one
CID 143306683
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
6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143306723
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
7-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-6-methoxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-6-propan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(6-methoxy-2-methyl-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157449834
6-(3,3-difluoroazetidin-1-yl)-2-(6-isocyanobenzimidazol-1-yl)-9-(3-methoxypropyl)-7H-purin-8-one;6-(3,3-difluoroazetidin-1-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-methylidene-9-(pyridin-3-ylmethyl)-7H-purine;2-(6-fluorobenzimidazol-1-yl)-6-(6-methoxy-3-pyridinyl)-8-methylidene-9-(oxan-4-yl)-7H-purine;2-(6-fluorobenzimidazol-1-yl)-8-methylidene-9-(oxan-4-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7H-purine
CID 157715117
(2S)-N-[(1S)-2-[(2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-(2-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(6-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]ethyl]propanamide
CID 157984735
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 158031608
2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one
CID 158234807

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one (CID 143306744) is 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one is O=C1CCC(n2c(=O)n(C3Cc4ncccc4C(n4c(=O)n(C5CC(n6c(=O)[nH]c7cnc(-n8cnc9ccccc98)nc76)c6c(F)cccc6O5)c5ccc(-n6cnc7ccccc76)nc54)C3)c3cnc(-n4cnc5ccccc54)nc32)CC1.
What is the InChIKey of 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one?
The InChIKey is MCGGCNPWVQWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45FN18O5/c62-37-10-7-17-50-53(37)48(79-54-42(69-59(79)82)28-64-57(71-54)74-31-67-39-12-2-5-15-44(39)74)27-52(85-50)78-46-22-23-51(73-30-66-38-11-1-4-14-43(38)73)70-55(46)80(61(78)84)47-26-34(25-41-36(47)9-8-24-63-41)76-49-29-65-58(75-32-68-40-13-3-6-16-45(40)75)72-56(49)77(60(76)83)33-18-20-35(81)21-19-33/h1-17,22-24,28-34,47-48,52H,18-21,25-27H2,(H,69,82).
What are the key properties of 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one?
2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one has a molecular weight of 1129.15 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-7-[5-[5-(benzimidazol-1-yl)-1-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinolin-7-yl]-9-(4-oxocyclohexyl)purin-8-one is sourced from PubChem (CID 143306744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).