2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C31H35F4N9OS — CID 89113821

About 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89113821) has the molecular formula C31H35F4N9OS and a molecular weight of 657.74 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89113821
• Molecular Formula: C31H35F4N9OS
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.26
• IUPAC Name: 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CSN1CCC(c2ncc(C)c(-c3cc4cnc(Nc5ccc(N6CCNCC6C)c(F)c5)nc4n(CC(F)(F)F)c3=O)n2)CC1
• InChI: InChI=1S/C31H35F4N9OS/c1-18-14-37-27(20-6-9-42(46-3)10-7-20)40-26(18)23-12-21-16-38-30(41-28(21)44(29(23)45)17-31(33,34)35)39-22-4-5-25(24(32)13-22)43-11-8-36-15-19(43)2/h4-5,12-14,16,19-20,36H,6-11,15,17H2,1-3H3,(H,38,39,41)
• InChIKey: RHOSPIRMKGVULA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.74
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 89113821) is 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is CSN1CCC(c2ncc(C)c(-c3cc4cnc(Nc5ccc(N6CCNCC6C)c(F)c5)nc4n(CC(F)(F)F)c3=O)n2)CC1.

What is the InChIKey of 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RHOSPIRMKGVULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N9OS/c1-18-14-37-27(20-6-9-42(46-3)10-7-20)40-26(18)23-12-21-16-38-30(41-28(21)44(29(23)45)17-31(33,34)35)39-22-4-5-25(24(32)13-22)43-11-8-36-15-19(43)2/h4-5,12-14,16,19-20,36H,6-11,15,17H2,1-3H3,(H,38,39,41).

What are the key properties of 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 657.74 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[5-methyl-2-(1-methylsulfanylpiperidin-4-yl)pyrimidin-4-yl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89113821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).