N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide

C41H30N6O4 — CID 135548306

IUPACN-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc(-c2cc(-c3ccc(NC(=O)c4ccccc4-c4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)cc3)nc(N)c2C#N)cc1OC
InChIInChI=1S/C41H30N6O4/c1-50-36-19-15-26(21-37(36)51-2)31-22-34(45-39(43)32(31)23-42)24-12-16-28(17-13-24)44-41(49)30-11-7-6-10-29(30)40-46-33-18-14-27(20-35(33)47-40)38(48)25-8-4-3-5-9-25/h3-22H,1-2H3,(H2,43,45)(H,44,49)(H,46,47)
InChIKeyCGBJEPUNQZDNGG-UHFFFAOYSA-N
MW670.73 g/mol
LogP7.91
Rot. Bonds9

About N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide

N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide (PubChem CID 135548306) has the molecular formula C41H30N6O4 and a molecular weight of 670.73 g/mol. Its IUPAC name is N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide
PubChem CID135548306
Molecular FormulaC41H30N6O4
Molecular Weight670.73 g/mol
Exact Mass670.23
IUPAC NameN-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc(-c2cc(-c3ccc(NC(=O)c4ccccc4-c4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)cc3)nc(N)c2C#N)cc1OC
InChIInChI=1S/C41H30N6O4/c1-50-36-19-15-26(21-37(36)51-2)31-22-34(45-39(43)32(31)23-42)24-12-16-28(17-13-24)44-41(49)30-11-7-6-10-29(30)40-46-33-18-14-27(20-35(33)47-40)38(48)25-8-4-3-5-9-25/h3-22H,1-2H3,(H2,43,45)(H,44,49)(H,46,47)
InChIKeyCGBJEPUNQZDNGG-UHFFFAOYSA-N
XLogP7.91
TPSA156.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide
CID 135528184
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
N-[4-[2-amino-3-cyano-6-(2-methoxyphenyl)-4-pyridinyl]phenyl]acetamide
CID 5153682
N-[4-[6-amino-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]phenyl]-3-[3-[[4-[6-amino-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 135456571
N-[4-(2-amino-3-cyano-6-phenyl-4-pyridinyl)phenyl]acetamide
CID 3351971
N-[4-(6-amino-5-cyano-4-phenyl-2-pyridinyl)phenyl]acetamide
CID 856313
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
2-amino-6-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 73347759
2-amino-6-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 4636477
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 2016311
2-amino-4-(2-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231002
N-[4-(5-cyano-6-methoxy-4-phenyl-2-pyridinyl)phenyl]acetamide
CID 70924863

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide?
The IUPAC name of N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide (CID 135548306) is N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide.
What is the SMILES notation for N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide?
The canonical SMILES for N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide is COc1ccc(-c2cc(-c3ccc(NC(=O)c4ccccc4-c4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)cc3)nc(N)c2C#N)cc1OC.
What is the InChIKey of N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide?
The InChIKey is CGBJEPUNQZDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N6O4/c1-50-36-19-15-26(21-37(36)51-2)31-22-34(45-39(43)32(31)23-42)24-12-16-28(17-13-24)44-41(49)30-11-7-6-10-29(30)40-46-33-18-14-27(20-35(33)47-40)38(48)25-8-4-3-5-9-25/h3-22H,1-2H3,(H2,43,45)(H,44,49)(H,46,47).
What are the key properties of N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide?
N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide has a molecular weight of 670.73 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]phenyl]-2-(5-benzoyl-1H-benzimidazol-2-yl)benzamide is sourced from PubChem (CID 135548306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).