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

C37H38N8O2 — CID 178147977

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

1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 178147977) has the molecular formula C37H38N8O2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 178147977
• Molecular Formula: C37H38N8O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.31
• IUPAC Name: 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)C[C@H]1C
• InChI: InChI=1S/C37H38N8O2/c1-4-33(46)43-21-25(3)44(22-24(43)2)37(47)42-20-18-28(23-42)26-12-14-29(15-13-26)45-35(30-11-8-19-39-34(30)38)41-32-17-16-31(40-36(32)45)27-9-6-5-7-10-27/h4-17,19,24-25,28H,1,18,20-23H2,2-3H3,(H2,38,39)/t24-,25+,28?/m1/s1
• InChIKey: PHOVKRCOOYLLCC-CRWLQCRJSA-N
• XLogP: 5.75
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	5.75
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-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 178147977) is 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)C[C@H]1C.

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

The InChIKey is PHOVKRCOOYLLCC-CRWLQCRJSA-N. The full InChI is InChI=1S/C37H38N8O2/c1-4-33(46)43-21-25(3)44(22-24(43)2)37(47)42-20-18-28(23-42)26-12-14-29(15-13-26)45-35(30-11-8-19-39-34(30)38)41-32-17-16-31(40-36(32)45)27-9-6-5-7-10-27/h4-17,19,24-25,28H,1,18,20-23H2,2-3H3,(H2,38,39)/t24-,25+,28?/m1/s1.

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

1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 626.77 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178147977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).