1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C36H35N7O2 — CID 178147794

About 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 178147794) has the molecular formula C36H35N7O2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 178147794
• Molecular Formula: C36H35N7O2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.29
• IUPAC Name: 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)CC1
• InChI: InChI=1S/C36H35N7O2/c1-2-32(44)41-20-16-26(17-21-41)36(45)42-22-18-27(23-42)24-10-12-28(13-11-24)43-34(29-9-6-19-38-33(29)37)40-31-15-14-30(39-35(31)43)25-7-4-3-5-8-25/h2-15,19,26-27H,1,16-18,20-23H2,(H2,37,38)
• InChIKey: MXGQOYBTKMNSRQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 178147794) is 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)CC1.

What is the InChIKey of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MXGQOYBTKMNSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O2/c1-2-32(44)41-20-16-26(17-21-41)36(45)42-22-18-27(23-42)24-10-12-28(13-11-24)43-34(29-9-6-19-38-33(29)37)40-31-15-14-30(39-35(31)43)25-7-4-3-5-8-25/h2-15,19,26-27H,1,16-18,20-23H2,(H2,37,38).

What are the key properties of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 597.72 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178147794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).