2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C36H31ClFN7O — CID 77234224

About 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 77234224) has the molecular formula C36H31ClFN7O and a molecular weight of 632.14 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 77234224
• Molecular Formula: C36H31ClFN7O
• Molecular Weight: 632.14 g/mol
• Exact Mass: 631.23
• IUPAC Name: 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCC(F)C4)c3)n2)c1)c1ccccc1Cl
• InChI: InChI=1S/C36H31ClFN7O/c37-30-12-2-1-11-29(30)35(46)40-28-10-6-8-25(22-28)33-34(45-18-4-3-13-32(45)43-33)31-14-17-39-36(42-31)41-27-9-5-7-24(21-27)15-19-44-20-16-26(38)23-44/h1-14,17-18,21-22,26H,15-16,19-20,23H2,(H,40,46)(H,39,41,42)
• InChIKey: DVKKBIUDGPUCMJ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 77234224) is 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCC(F)C4)c3)n2)c1)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The InChIKey is DVKKBIUDGPUCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClFN7O/c37-30-12-2-1-11-29(30)35(46)40-28-10-6-8-25(22-28)33-34(45-18-4-3-13-32(45)43-33)31-14-17-39-36(42-31)41-27-9-5-7-24(21-27)15-19-44-20-16-26(38)23-44/h1-14,17-18,21-22,26H,15-16,19-20,23H2,(H,40,46)(H,39,41,42).

What are the key properties of 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 632.14 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 77234224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).