N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C41H40F2N8O3 — CID 71044057

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 71044057) has the molecular formula C41H40F2N8O3 and a molecular weight of 730.82 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 71044057
• Molecular Formula: C41H40F2N8O3
• Molecular Weight: 730.82 g/mol
• Exact Mass: 730.32
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1cc(N2CCC(N3CCO[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C41H40F2N8O3/c1-26-25-50(21-22-54-26)29-15-19-49(20-16-29)30-12-13-33(35(24-30)53-2)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-51(36)39)27-7-5-8-28(23-27)40(52)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,23-24,26,29H,15-16,19-22,25H2,1-2H3,(H,48,52)(H,44,45,46)/t26-/m0/s1
• InChIKey: RZVSKVYADFHJFF-SANMLTNESA-N
• XLogP: 7.43
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.82
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 71044057) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCO[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is RZVSKVYADFHJFF-SANMLTNESA-N. The full InChI is InChI=1S/C41H40F2N8O3/c1-26-25-50(21-22-54-26)29-15-19-49(20-16-29)30-12-13-33(35(24-30)53-2)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-51(36)39)27-7-5-8-28(23-27)40(52)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,23-24,26,29H,15-16,19-22,25H2,1-2H3,(H,48,52)(H,44,45,46)/t26-/m0/s1.

What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 730.82 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 71044057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).