2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

C19H18BrN9O2 — CID 175241338

IUPAC2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESNC(=O)c1cnc2c(c1)nc(N)n2CC=CCn1c(N)nc2cc(C(N)=O)cc(Br)c21
InChIInChI=1S/C19H18BrN9O2/c20-11-5-9(15(21)30)6-12-14(11)28(18(23)26-12)3-1-2-4-29-17-13(27-19(29)24)7-10(8-25-17)16(22)31/h1-2,5-8H,3-4H2,(H2,21,30)(H2,22,31)(H2,23,26)(H2,24,27)
InChIKeyWHYLECICEZVBAW-UHFFFAOYSA-N
MW484.32 g/mol
LogP1.16
Rot. Bonds6

About 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 175241338) has the molecular formula C19H18BrN9O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID175241338
Molecular FormulaC19H18BrN9O2
Molecular Weight484.32 g/mol
Exact Mass483.08
IUPAC Name2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESNC(=O)c1cnc2c(c1)nc(N)n2CC=CCn1c(N)nc2cc(C(N)=O)cc(Br)c21
InChIInChI=1S/C19H18BrN9O2/c20-11-5-9(15(21)30)6-12-14(11)28(18(23)26-12)3-1-2-4-29-17-13(27-19(29)24)7-10(8-25-17)16(22)31/h1-2,5-8H,3-4H2,(H2,21,30)(H2,22,31)(H2,23,26)(H2,24,27)
InChIKeyWHYLECICEZVBAW-UHFFFAOYSA-N
XLogP1.16
TPSA186.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(E)-4-(2-amino-6-carbamoylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]carbamate
CID 146295205
2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 167084919
2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
CID 140862536
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
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
methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide
CID 175920013
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
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
2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide
CID 140862573
methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
CID 168843804
tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
CID 171430624

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 175241338) is 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is NC(=O)c1cnc2c(c1)nc(N)n2CC=CCn1c(N)nc2cc(C(N)=O)cc(Br)c21.
What is the InChIKey of 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is WHYLECICEZVBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN9O2/c20-11-5-9(15(21)30)6-12-14(11)28(18(23)26-12)3-1-2-4-29-17-13(27-19(29)24)7-10(8-25-17)16(22)31/h1-2,5-8H,3-4H2,(H2,21,30)(H2,22,31)(H2,23,26)(H2,24,27).
What are the key properties of 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?
2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 484.32 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 175241338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).