N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide

C31H30N8O2 — CID 171563540

About N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 171563540) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 171563540
• Molecular Formula: C31H30N8O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccc(=O)[nH]c5)nc43)cc2)CC1
• InChI: InChI=1S/C31H30N8O2/c1-2-27(40)35-22-13-16-38(17-14-22)19-20-5-8-23(9-6-20)39-30(24-4-3-15-33-29(24)32)37-26-11-10-25(36-31(26)39)21-7-12-28(41)34-18-21/h2-12,15,18,22H,1,13-14,16-17,19H2,(H2,32,33)(H,34,41)(H,35,40)
• InChIKey: RERRFFXYVJJHTO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 134.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide (CID 171563540) is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccc(=O)[nH]c5)nc43)cc2)CC1.

What is the InChIKey of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

The InChIKey is RERRFFXYVJJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O2/c1-2-27(40)35-22-13-16-38(17-14-22)19-20-5-8-23(9-6-20)39-30(24-4-3-15-33-29(24)32)37-26-11-10-25(36-31(26)39)21-7-12-28(41)34-18-21/h2-12,15,18,22H,1,13-14,16-17,19H2,(H2,32,33)(H,34,41)(H,35,40).

What are the key properties of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 546.64 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 171563540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).