N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide

C32H28N8O3 — CID 164627898

IUPACN-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESCc1c(NC(=O)c2nc3ccccc3[nH]2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C32H28N8O3/c1-19-22(5-4-8-23(19)39-31(41)30-36-24-6-2-3-7-25(24)37-30)26-17-27-28(34-18-33-27)29(38-26)35-21-11-9-20(10-12-21)32(42)40-13-15-43-16-14-40/h2-12,17-18H,13-16H2,1H3,(H,33,34)(H,35,38)(H,36,37)(H,39,41)
InChIKeyWRIRUWLIMMCKPP-UHFFFAOYSA-N
MW572.63 g/mol
LogP5.28
Rot. Bonds6

About N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide

N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide (PubChem CID 164627898) has the molecular formula C32H28N8O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide
PubChem CID164627898
Molecular FormulaC32H28N8O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC NameN-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESCc1c(NC(=O)c2nc3ccccc3[nH]2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C32H28N8O3/c1-19-22(5-4-8-23(19)39-31(41)30-36-24-6-2-3-7-25(24)37-30)26-17-27-28(34-18-33-27)29(38-26)35-21-11-9-20(10-12-21)32(42)40-13-15-43-16-14-40/h2-12,17-18H,13-16H2,1H3,(H,33,34)(H,35,38)(H,36,37)(H,39,41)
InChIKeyWRIRUWLIMMCKPP-UHFFFAOYSA-N
XLogP5.28
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide (CID 164627898) is N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide is Cc1c(NC(=O)c2nc3ccccc3[nH]2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is WRIRUWLIMMCKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O3/c1-19-22(5-4-8-23(19)39-31(41)30-36-24-6-2-3-7-25(24)37-30)26-17-27-28(34-18-33-27)29(38-26)35-21-11-9-20(10-12-21)32(42)40-13-15-43-16-14-40/h2-12,17-18H,13-16H2,1H3,(H,33,34)(H,35,38)(H,36,37)(H,39,41).
What are the key properties of N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide?
N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 164627898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).