3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

C40H39F2N7O2 — CID 71148274

About 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 71148274) has the molecular formula C40H39F2N7O2 and a molecular weight of 687.80 g/mol. Its IUPAC name is 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
• PubChem CID: 71148274
• Molecular Formula: C40H39F2N7O2
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.31
• IUPAC Name: 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
• SMILES: CCCN1CCC(c2ccc(-c3cnc(N)nc3-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)c(OCC)c2)CC1
• InChI: InChI=1S/C40H39F2N7O2/c1-3-18-48-20-16-25(17-21-48)26-14-15-29(33(23-26)51-4-2)30-24-44-40(43)47-36(30)38-35(45-34-13-5-6-19-49(34)38)27-9-7-10-28(22-27)39(50)46-37-31(41)11-8-12-32(37)42/h5-15,19,22-25H,3-4,16-18,20-21H2,1-2H3,(H,46,50)(H2,43,44,47)
• InChIKey: RLDNSSWBVQWKNX-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?

The IUPAC name of 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 71148274) is 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

What is the SMILES notation for 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?

The canonical SMILES for 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is CCCN1CCC(c2ccc(-c3cnc(N)nc3-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)c(OCC)c2)CC1.

What is the InChIKey of 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?

The InChIKey is RLDNSSWBVQWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O2/c1-3-18-48-20-16-25(17-21-48)26-14-15-29(33(23-26)51-4-2)30-24-44-40(43)47-36(30)38-35(45-34-13-5-6-19-49(34)38)27-9-7-10-28(22-27)39(50)46-37-31(41)11-8-12-32(37)42/h5-15,19,22-25H,3-4,16-18,20-21H2,1-2H3,(H,46,50)(H2,43,44,47).

What are the key properties of 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?

3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 687.80 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 71148274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).