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

C41H40F2N8O2 — CID 59452640

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452640) has the molecular formula C41H40F2N8O2 and a molecular weight of 714.82 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-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-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452640
• Molecular Formula: C41H40F2N8O2
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.32
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1cc(C2CCN(C3CCNCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C41H40F2N8O2/c1-53-35-25-27(26-16-22-50(23-17-26)30-13-18-44-19-14-30)11-12-33(35)46-41-45-20-15-34(47-41)39-37(48-36-10-2-3-21-51(36)39)28-6-4-7-29(24-28)40(52)49-38-31(42)8-5-9-32(38)43/h2-12,15,20-21,24-26,30,44H,13-14,16-19,22-23H2,1H3,(H,49,52)(H,45,46,47)
• InChIKey: GCSUYMIFDMBRTQ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 108.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-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-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452640) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-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-(1-piperidin-4-ylpiperidin-4-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-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(C2CCN(C3CCNCC3)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-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is GCSUYMIFDMBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2N8O2/c1-53-35-25-27(26-16-22-50(23-17-26)30-13-18-44-19-14-30)11-12-33(35)46-41-45-20-15-34(47-41)39-37(48-36-10-2-3-21-51(36)39)28-6-4-7-29(24-28)40(52)49-38-31(42)8-5-9-32(38)43/h2-12,15,20-21,24-26,30,44H,13-14,16-19,22-23H2,1H3,(H,49,52)(H,45,46,47).

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 714.82 g/mol, XLogP of 7.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).