N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide

C31H27N7O3 — CID 169175288

About N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide

N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide (PubChem CID 169175288) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide
• PubChem CID: 169175288
• Molecular Formula: C31H27N7O3
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide
• SMILES: Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)Cc2ccc(C=O)c(NC(=O)C3CC3)c2)cc1
• InChI: InChI=1S/C31H27N7O3/c32-28-24(3-1-13-33-28)29-36-25-4-2-14-34-30(25)38(29)23-11-6-19(7-12-23)17-35-27(40)16-20-5-8-22(18-39)26(15-20)37-31(41)21-9-10-21/h1-8,11-15,18,21H,9-10,16-17H2,(H2,32,33)(H,35,40)(H,37,41)
• InChIKey: WIGRBXJBVZVGTF-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide (CID 169175288) is N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide is Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)Cc2ccc(C=O)c(NC(=O)C3CC3)c2)cc1.

What is the InChIKey of N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide?

The InChIKey is WIGRBXJBVZVGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c32-28-24(3-1-13-33-28)29-36-25-4-2-14-34-30(25)38(29)23-11-6-19(7-12-23)17-35-27(40)16-20-5-8-22(18-39)26(15-20)37-31(41)21-9-10-21/h1-8,11-15,18,21H,9-10,16-17H2,(H2,32,33)(H,35,40)(H,37,41).

What are the key properties of N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide?

N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide has a molecular weight of 545.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]-2-oxoethyl]-2-formylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 169175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).