N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide

C34H29F2N7O — CID 67161027

About N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide

N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide (PubChem CID 67161027) has the molecular formula C34H29F2N7O and a molecular weight of 589.65 g/mol. Its IUPAC name is N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide
• PubChem CID: 67161027
• Molecular Formula: C34H29F2N7O
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide
• SMILES: CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nc4ccccn34)n2)cc1
• InChI: InChI=1S/C34H29F2N7O/c1-42(2)17-14-22-9-11-27(12-10-22)39-34-37-15-13-29(40-34)32-31(41-30-8-3-4-16-43(30)32)23-6-5-7-28(20-23)38-33(44)24-18-25(35)21-26(36)19-24/h3-13,15-16,18-21H,14,17H2,1-2H3,(H,38,44)(H,37,39,40)
• InChIKey: XGEVNKHBSPFYJW-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide?

The IUPAC name of N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide (CID 67161027) is N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide.

What is the SMILES notation for N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide?

The canonical SMILES for N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide is CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nc4ccccn34)n2)cc1.

What is the InChIKey of N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide?

The InChIKey is XGEVNKHBSPFYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N7O/c1-42(2)17-14-22-9-11-27(12-10-22)39-34-37-15-13-29(40-34)32-31(41-30-8-3-4-16-43(30)32)23-6-5-7-28(20-23)38-33(44)24-18-25(35)21-26(36)19-24/h3-13,15-16,18-21H,14,17H2,1-2H3,(H,38,44)(H,37,39,40).

What are the key properties of N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide?

N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide has a molecular weight of 589.65 g/mol, XLogP of 6.84, 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-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 67161027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).