2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide

C54H59BrN22O6 — CID 161458844

IUPAC2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/CNc1ncc(C(N)=O)cc1N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cnc21.N#CBr
InChIInChI=1S/C27H29N11O3.C26H30N10O3.CBrN/c1-4-38-20(10-15(3)35-38)25(41)34-27-33-18-11-16(22(28)39)9-14(2)21(18)36(27)7-5-6-8-37-24-19(32-26(37)30)12-17(13-31-24)23(29)40;1-4-36-20(10-15(3)34-36)25(39)33-26-32-19-12-16(22(28)37)9-14(2)21(19)35(26)8-6-5-7-30-24-18(27)11-17(13-31-24)23(29)38;2-1-3/h5-6,9-13H,4,7-8H2,1-3H3,(H2,28,39)(H2,29,40)(H2,30,32)(H,33,34,41);5-6,9-13H,4,7-8,27H2,1-3H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,33,39);/b2*6-5+;
InChIKeyWBNKOOIIYFEJPF-PJJNIZFLSA-N
MW1192.12 g/mol
LogP4.73
Rot. Bonds19

About 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide

2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide (PubChem CID 161458844) has the molecular formula C54H59BrN22O6 and a molecular weight of 1192.12 g/mol. Its IUPAC name is 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide.

Molecular Properties

Compound Name2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide
PubChem CID161458844
Molecular FormulaC54H59BrN22O6
Molecular Weight1192.12 g/mol
Exact Mass1190.42
IUPAC Name2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/CNc1ncc(C(N)=O)cc1N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cnc21.N#CBr
InChIInChI=1S/C27H29N11O3.C26H30N10O3.CBrN/c1-4-38-20(10-15(3)35-38)25(41)34-27-33-18-11-16(22(28)39)9-14(2)21(18)36(27)7-5-6-8-37-24-19(32-26(37)30)12-17(13-31-24)23(29)40;1-4-36-20(10-15(3)34-36)25(39)33-26-32-19-12-16(22(28)37)9-14(2)21(19)35(26)8-6-5-7-30-24-18(27)11-17(13-31-24)23(29)38;2-1-3/h5-6,9-13H,4,7-8H2,1-3H3,(H2,28,39)(H2,29,40)(H2,30,32)(H,33,34,41);5-6,9-13H,4,7-8,27H2,1-3H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,33,39);/b2*6-5+;
InChIKeyWBNKOOIIYFEJPF-PJJNIZFLSA-N
XLogP4.73
TPSA433.30 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.12
LogP ≤ 54.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide with MolForge

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Related Compounds

1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 146323654
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid
CID 146315852
3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447170
3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 177249772
3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447187
4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 155786973
2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944706
2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944595
4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944619
3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944410
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447134
3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447090

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide?
The IUPAC name of 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide (CID 161458844) is 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide.
What is the SMILES notation for 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide?
The canonical SMILES for 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/CNc1ncc(C(N)=O)cc1N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cnc21.N#CBr.
What is the InChIKey of 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide?
The InChIKey is WBNKOOIIYFEJPF-PJJNIZFLSA-N. The full InChI is InChI=1S/C27H29N11O3.C26H30N10O3.CBrN/c1-4-38-20(10-15(3)35-38)25(41)34-27-33-18-11-16(22(28)39)9-14(2)21(18)36(27)7-5-6-8-37-24-19(32-26(37)30)12-17(13-31-24)23(29)40;1-4-36-20(10-15(3)34-36)25(39)33-26-32-19-12-16(22(28)37)9-14(2)21(19)35(26)8-6-5-7-30-24-18(27)11-17(13-31-24)23(29)38;2-1-3/h5-6,9-13H,4,7-8H2,1-3H3,(H2,28,39)(H2,29,40)(H2,30,32)(H,33,34,41);5-6,9-13H,4,7-8,27H2,1-3H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,33,39);/b2*6-5+;.
What are the key properties of 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide?
2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide has a molecular weight of 1192.12 g/mol, XLogP of 4.73, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide is sourced from PubChem (CID 161458844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).