(E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide

C33H33N7O2 — CID 171563146

About (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide

(E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide (PubChem CID 171563146) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide
• PubChem CID: 171563146
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide
• SMILES: CO/C=C/C(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1
• InChI: InChI=1S/C33H33N7O2/c1-42-21-17-30(41)36-25-15-19-39(20-16-25)22-23-9-11-26(12-10-23)40-32(27-8-5-18-35-31(27)34)38-29-14-13-28(37-33(29)40)24-6-3-2-4-7-24/h2-14,17-18,21,25H,15-16,19-20,22H2,1H3,(H2,34,35)(H,36,41)/b21-17+
• InChIKey: BJUOCVWWPNSASQ-HEHNFIMWSA-N
• XLogP: 4.97
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide?

The IUPAC name of (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide (CID 171563146) is (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide.

What is the SMILES notation for (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide?

The canonical SMILES for (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide is CO/C=C/C(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1.

What is the InChIKey of (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide?

The InChIKey is BJUOCVWWPNSASQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-42-21-17-30(41)36-25-15-19-39(20-16-25)22-23-9-11-26(12-10-23)40-32(27-8-5-18-35-31(27)34)38-29-14-13-28(37-33(29)40)24-6-3-2-4-7-24/h2-14,17-18,21,25H,15-16,19-20,22H2,1H3,(H2,34,35)(H,36,41)/b21-17+.

What are the key properties of (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide?

(E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide has a molecular weight of 559.67 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide is sourced from PubChem (CID 171563146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).