N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C38H38F3N7OS — CID 67104813

About N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67104813) has the molecular formula C38H38F3N7OS and a molecular weight of 697.83 g/mol. Its IUPAC name is N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 67104813
• Molecular Formula: C38H38F3N7OS
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.28
• IUPAC Name: N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C38H38F3N7OS/c1-2-33-46-35(24-8-6-9-25(22-24)43-37(49)34-28(39)10-7-11-29(34)40)36(50-33)31-14-17-42-38(45-31)44-26-12-13-32(30(41)23-26)48-20-15-27(16-21-48)47-18-4-3-5-19-47/h6-14,17,22-23,27H,2-5,15-16,18-21H2,1H3,(H,43,49)(H,42,44,45)
• InChIKey: FQZHLVKFBJNQLD-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 67104813) is N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(F)c3)n2)s1.

What is the InChIKey of N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is FQZHLVKFBJNQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N7OS/c1-2-33-46-35(24-8-6-9-25(22-24)43-37(49)34-28(39)10-7-11-29(34)40)36(50-33)31-14-17-42-38(45-31)44-26-12-13-32(30(41)23-26)48-20-15-27(16-21-48)47-18-4-3-5-19-47/h6-14,17,22-23,27H,2-5,15-16,18-21H2,1H3,(H,43,49)(H,42,44,45).

What are the key properties of N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 697.83 g/mol, XLogP of 8.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67104813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).