1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate

C87H79N27O7 — CID 158517767

IUPAC1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cccc(C#N)c3)cc2[nH]1
InChIInChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C20H17N7O/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;1-2-22-20(28)26-19-24-16-10-15(14-6-3-5-13(9-14)12-21)11-17(18(16)25-19)27-8-4-7-23-27/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H3,22,24,25,26,28)
InChIKeyHLVLNMHMRXWQNB-UHFFFAOYSA-N
MW1614.77 g/mol
LogP14.42
Rot. Bonds19

About 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate

1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (PubChem CID 158517767) has the molecular formula C87H79N27O7 and a molecular weight of 1614.77 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
PubChem CID158517767
Molecular FormulaC87H79N27O7
Molecular Weight1614.77 g/mol
Exact Mass1613.67
IUPAC Name1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cccc(C#N)c3)cc2[nH]1
InChIInChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C20H17N7O/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;1-2-22-20(28)26-19-24-16-10-15(14-6-3-5-13(9-14)12-21)11-17(18(16)25-19)27-8-4-7-23-27/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H3,22,24,25,26,28)
InChIKeyHLVLNMHMRXWQNB-UHFFFAOYSA-N
XLogP14.42
TPSA460.63 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.77
LogP ≤ 514.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Analyze 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile;2-(2-propan-2-ylphenyl)-7-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167617890
[6-[2-[[2-acetamido-4-[6-[2-[(3-acetamidoanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]anilino]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 132035494
ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate
CID 135300350
propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate
CID 137387420
2-[5-[7-[4-[[[4-[[2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetyl]oxymethyl]phenyl]methyl-methylamino]methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
CID 148451637
methyl 2-[2-[[4-[benzylcarbamoyl-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]cyclohexyl]amino]-5-cyanopyrimidin-4-yl]-1H-indole-6-carboxylate
CID 156084000
methyl 4-(3-acetamidoanilino)-2-[[3-[1-[3-[[7-(2-ethyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]propyl]piperidin-3-yl]phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516488
ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 157221389
1-[4-(cyclohexanecarbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(3,3-dimethylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-(ethylcarbamoylamino)-N-methoxy-N-methyl-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
CID 157297473
6-methyl-1H-benzimidazole;5-methyl-1H-indazole;2-methyl-1H-indole;5-methyl-1H-indole;6-methyl-1H-indole;2-methyl-1H-indole-5-carboxylic acid;2-methyl-1H-indole-6-carboxylic acid;methyl 2-methyl-1H-indole-5-carboxylate
CID 157560965
2-(methyldisulfanyl)ethyl (2R)-2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate;2-(methyldisulfanyl)ethyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate;[4-(methyldisulfanyl)phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate;bis([(2R)-2-(methyldisulfanyl)propyl] (2R)-2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate);bis([(2S)-2-(methyldisulfanyl)propyl] (2R)-2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate);[(2S)-2-(methyldisulfanyl)propyl] (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate;[(2R)-2-(methyldisulfanyl)propyl] (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 157567024
1-(1-methylindazol-5-yl)-3-propan-2-yl-1,3-diazinan-2-one;1-(1-methylindazol-5-yl)-3-propan-2-ylimidazolidin-2-one;3-(1-methylindazol-5-yl)-1-propan-2-ylpyridin-2-one;5-(1-methylindazol-5-yl)-1-propan-2-ylpyridin-2-one;4-(1-methylindazol-5-yl)-1-propan-2-ylpyrrolidin-2-one;1-methyl-6-propan-2-ylpyrazolo[4,5-b]pyridine;1-methyl-5-(5-propan-2-yl-3-pyridinyl)benzimidazole;3-methyl-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;3-phenyl-1-propan-2-ylpyrrolidine;3-(4-propan-2-yl-2-pyridinyl)benzamide;3-(4-propan-2-yl-2-pyridinyl)benzonitrile
CID 157723210

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (CID 158517767) is 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate is CCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cccc(C#N)c3)cc2[nH]1.
What is the InChIKey of 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The InChIKey is HLVLNMHMRXWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C20H17N7O/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;1-2-22-20(28)26-19-24-16-10-15(14-6-3-5-13(9-14)12-21)11-17(18(16)25-19)27-8-4-7-23-27/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H3,22,24,25,26,28).
What are the key properties of 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate has a molecular weight of 1614.77 g/mol, XLogP of 14.42, 19 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-cyanophenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 158517767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).