N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C34H28F3N7O — CID 67160733

About N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67160733) has the molecular formula C34H28F3N7O and a molecular weight of 607.64 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 67160733
• Molecular Formula: C34H28F3N7O
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.23
• IUPAC Name: N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4ccc(F)cn34)n2)c1
• InChI: InChI=1S/C34H28F3N7O/c1-43(2)17-15-21-6-3-8-24(18-21)40-34-38-16-14-28(41-34)32-31(42-29-13-12-23(35)20-44(29)32)22-7-4-9-25(19-22)39-33(45)30-26(36)10-5-11-27(30)37/h3-14,16,18-20H,15,17H2,1-2H3,(H,39,45)(H,38,40,41)
• InChIKey: CNMDVQIWKAPZEB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 67160733) is N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4ccc(F)cn34)n2)c1.

What is the InChIKey of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is CNMDVQIWKAPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N7O/c1-43(2)17-15-21-6-3-8-24(18-21)40-34-38-16-14-28(41-34)32-31(42-29-13-12-23(35)20-44(29)32)22-7-4-9-25(19-22)39-33(45)30-26(36)10-5-11-27(30)37/h3-14,16,18-20H,15,17H2,1-2H3,(H,39,45)(H,38,40,41).

What are the key properties of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 607.64 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67160733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).