1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate

C76H74N24O9 — CID 159347910

IUPAC1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(C(=O)NCc3ccccc3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)Nc3cc(C)[nH]n3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(C)=O)cc(-c3cccnc3)cc2[nH]1.CNC(=O)Nc1nc2c(C(=O)OC)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C23H22N6O2.C20H20N8O2.C17H17N5O2.C16H15N5O3/c1-2-25-23(31)29-22-27-19-12-17(16-9-6-10-24-14-16)11-18(20(19)28-22)21(30)26-13-15-7-4-3-5-8-15;1-3-22-20(30)26-19-23-15-9-13(12-5-4-6-21-10-12)8-14(17(15)25-19)18(29)24-16-7-11(2)27-28-16;1-3-19-17(24)22-16-20-14-8-12(11-5-4-6-18-9-11)7-13(10(2)23)15(14)21-16;1-17-16(23)21-15-19-12-7-10(9-4-3-5-18-8-9)6-11(13(12)20-15)14(22)24-2/h3-12,14H,2,13H2,1H3,(H,26,30)(H3,25,27,28,29,31);4-10H,3H2,1-2H3,(H2,24,27,28,29)(H3,22,23,25,26,30);4-9H,3H2,1-2H3,(H3,19,20,21,22,24);3-8H,1-2H3,(H3,17,19,20,21,23)
InChIKeyLGYNPWBRCMBOLJ-UHFFFAOYSA-N
MW1467.59 g/mol
LogP11.88
Rot. Bonds18

About 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate

1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate (PubChem CID 159347910) has the molecular formula C76H74N24O9 and a molecular weight of 1467.59 g/mol. Its IUPAC name is 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
PubChem CID159347910
Molecular FormulaC76H74N24O9
Molecular Weight1467.59 g/mol
Exact Mass1466.61
IUPAC Name1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(C(=O)NCc3ccccc3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)Nc3cc(C)[nH]n3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(C)=O)cc(-c3cccnc3)cc2[nH]1.CNC(=O)Nc1nc2c(C(=O)OC)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C23H22N6O2.C20H20N8O2.C17H17N5O2.C16H15N5O3/c1-2-25-23(31)29-22-27-19-12-17(16-9-6-10-24-14-16)11-18(20(19)28-22)21(30)26-13-15-7-4-3-5-8-15;1-3-22-20(30)26-19-23-15-9-13(12-5-4-6-21-10-12)8-14(17(15)25-19)18(29)24-16-7-11(2)27-28-16;1-3-19-17(24)22-16-20-14-8-12(11-5-4-6-18-9-11)7-13(10(2)23)15(14)21-16;1-17-16(23)21-15-19-12-7-10(9-4-3-5-18-8-9)6-11(13(12)20-15)14(22)24-2/h3-12,14H,2,13H2,1H3,(H,26,30)(H3,25,27,28,29,31);4-10H,3H2,1-2H3,(H2,24,27,28,29)(H3,22,23,25,26,30);4-9H,3H2,1-2H3,(H3,19,20,21,22,24);3-8H,1-2H3,(H3,17,19,20,21,23)
InChIKeyLGYNPWBRCMBOLJ-UHFFFAOYSA-N
XLogP11.88
TPSA461.05 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001467.59
LogP ≤ 511.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Analyze 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

US20240025884, Example 463
CID 170672770
ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cycloheptene-1-carboxylate;N-[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-imidazol-1-yl-N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyridazine-3-carboxamide;methyl 5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-indazole-6-carboxylate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylpyrazole-3-carboxylate
CID 162292117
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-methylindazole-6-carboxamide;[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methylindazol-6-yl]-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;7-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxamide;4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-indazole-6-carboxamide
CID 164986662
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-[2-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methylamino]benzoate
CID 132035360
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137099571
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
ethane;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 144667696
3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 146603603
N-[5-[3-[4-[3-[5-[5-(propanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide
CID 146604055
2-[5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-diethyl-1H-benzimidazole-4-carboxamide;N,N-diethyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N,N-diethyl-2-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N,N-diethyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide
CID 157149804
4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-2H-benzotriazole;7-propan-2-yl-1,2-benzoxazol-3-amine;4-propan-2-yl-1,3-dihydrobenzimidazol-2-one;4-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-1,3-dihydroindol-2-one;1-(4-propan-2-yl-2,3-dihydroindol-1-yl)ethanone;7-propan-2-yl-3H-imidazo[4,5-c]pyridine;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;4-propan-2-yl-1H-pyrazolo[5,4-c]pyridine;4-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidine;4-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
CID 157181237
N-methyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;2-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]butan-2-one;N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 157186762

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
The IUPAC name of 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate (CID 159347910) is 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate is CCNC(=O)Nc1nc2c(C(=O)NCc3ccccc3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(=O)Nc3cc(C)[nH]n3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(C(C)=O)cc(-c3cccnc3)cc2[nH]1.CNC(=O)Nc1nc2c(C(=O)OC)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
The InChIKey is LGYNPWBRCMBOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.C20H20N8O2.C17H17N5O2.C16H15N5O3/c1-2-25-23(31)29-22-27-19-12-17(16-9-6-10-24-14-16)11-18(20(19)28-22)21(30)26-13-15-7-4-3-5-8-15;1-3-22-20(30)26-19-23-15-9-13(12-5-4-6-21-10-12)8-14(17(15)25-19)18(29)24-16-7-11(2)27-28-16;1-3-19-17(24)22-16-20-14-8-12(11-5-4-6-18-9-11)7-13(10(2)23)15(14)21-16;1-17-16(23)21-15-19-12-7-10(9-4-3-5-18-8-9)6-11(13(12)20-15)14(22)24-2/h3-12,14H,2,13H2,1H3,(H,26,30)(H3,25,27,28,29,31);4-10H,3H2,1-2H3,(H2,24,27,28,29)(H3,22,23,25,26,30);4-9H,3H2,1-2H3,(H3,19,20,21,22,24);3-8H,1-2H3,(H3,17,19,20,21,23).
What are the key properties of 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate?
1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate has a molecular weight of 1467.59 g/mol, XLogP of 11.88, 18 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;N-benzyl-2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;2-(ethylcarbamoylamino)-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide;methyl 2-(methylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 159347910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).