2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C36H30F4N6OS — CID 71249740

About 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249740) has the molecular formula C36H30F4N6OS and a molecular weight of 670.74 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249740
• Molecular Formula: C36H30F4N6OS
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.21
• IUPAC Name: 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(F)c5)nc4n(Cc4ccccc4C(F)(F)F)c3=O)cc2)s1
• InChI: InChI=1S/C36H30F4N6OS/c1-22-6-13-32(48-22)24-9-7-23(8-10-24)28-18-26-20-42-35(43-27-11-12-31(30(37)19-27)45-16-14-41-15-17-45)44-33(26)46(34(28)47)21-25-4-2-3-5-29(25)36(38,39)40/h2-13,18-20,41H,14-17,21H2,1H3,(H,42,43,44)
• InChIKey: WMSVSKPCLQJXGI-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	7.85
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 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 71249740) is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(F)c5)nc4n(Cc4ccccc4C(F)(F)F)c3=O)cc2)s1.

What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is WMSVSKPCLQJXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4N6OS/c1-22-6-13-32(48-22)24-9-7-23(8-10-24)28-18-26-20-42-35(43-27-11-12-31(30(37)19-27)45-16-14-41-15-17-45)44-33(26)46(34(28)47)21-25-4-2-3-5-29(25)36(38,39)40/h2-13,18-20,41H,14-17,21H2,1H3,(H,42,43,44).

What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 670.74 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).