4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C39H40F2N8O — CID 59860275

About 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 59860275) has the molecular formula C39H40F2N8O and a molecular weight of 674.80 g/mol. Its IUPAC name is 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 59860275
• Molecular Formula: C39H40F2N8O
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.33
• IUPAC Name: 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: CCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(CNc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C39H40F2N8O/c1-4-50-34-24-29(48-21-19-47(20-22-48)26(2)3)14-15-32(34)44-39-42-17-16-33(45-39)38-36(46-35-13-5-6-18-49(35)38)28-10-7-9-27(23-28)25-43-37-30(40)11-8-12-31(37)41/h5-18,23-24,26,43H,4,19-22,25H2,1-3H3,(H,42,44,45)
• InChIKey: QNUSHQVVBLQVTK-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 59860275) is 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(CNc4c(F)cccc4F)c3)nc3ccccn23)n1.

What is the InChIKey of 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is QNUSHQVVBLQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N8O/c1-4-50-34-24-29(48-21-19-47(20-22-48)26(2)3)14-15-32(34)44-39-42-17-16-33(45-39)38-36(46-35-13-5-6-18-49(35)38)28-10-7-9-27(23-28)25-43-37-30(40)11-8-12-31(37)41/h5-18,23-24,26,43H,4,19-22,25H2,1-3H3,(H,42,44,45).

What are the key properties of 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 674.80 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[(2,6-difluoroanilino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59860275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).