N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide

C27H22N6O3 — CID 143458156

IUPACN-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILES[H]/N=C/c1ccc(NC(=O)c2ccc3nc(-c4cc(-c5cccnc5OC)ccc4O)[nH]c3c2)cc1N
InChIInChI=1S/C27H22N6O3/c1-36-27-19(3-2-10-30-27)15-6-9-24(34)20(11-15)25-32-22-8-5-16(12-23(22)33-25)26(35)31-18-7-4-17(14-28)21(29)13-18/h2-14,28,34H,29H2,1H3,(H,31,35)(H,32,33)/b28-14+
InChIKeyYMICJQUBRUSWLE-CCVNUDIWSA-N
MW478.51 g/mol
LogP4.84
Rot. Bonds6

About N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide

N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 143458156) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID143458156
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC NameN-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILES[H]/N=C/c1ccc(NC(=O)c2ccc3nc(-c4cc(-c5cccnc5OC)ccc4O)[nH]c3c2)cc1N
InChIInChI=1S/C27H22N6O3/c1-36-27-19(3-2-10-30-27)15-6-9-24(34)20(11-15)25-32-22-8-5-16(12-23(22)33-25)26(35)31-18-7-4-17(14-28)21(29)13-18/h2-14,28,34H,29H2,1H3,(H,31,35)(H,32,33)/b28-14+
InChIKeyYMICJQUBRUSWLE-CCVNUDIWSA-N
XLogP4.84
TPSA150.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[4-(2-methylimidazol-1-yl)phenyl]-3H-benzimidazole-5-carboxamide
CID 137120394
N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 173497614
methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate
CID 136595507
(1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 161449171
4-amino-N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]benzamide
CID 1160309
N-(2-hydroxybutyl)-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 143457947
N-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]pyridine-2-carboxamide
CID 10149852
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide
CID 86580652
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 71194257
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 143458156) is N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide is [H]/N=C/c1ccc(NC(=O)c2ccc3nc(-c4cc(-c5cccnc5OC)ccc4O)[nH]c3c2)cc1N.
What is the InChIKey of N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is YMICJQUBRUSWLE-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-36-27-19(3-2-10-30-27)15-6-9-24(34)20(11-15)25-32-22-8-5-16(12-23(22)33-25)26(35)31-18-7-4-17(14-28)21(29)13-18/h2-14,28,34H,29H2,1H3,(H,31,35)(H,32,33)/b28-14+.
What are the key properties of N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143458156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).