2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C32H26F3N7O2S — CID 90210693

About 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210693) has the molecular formula C32H26F3N7O2S and a molecular weight of 629.67 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90210693
• Molecular Formula: C32H26F3N7O2S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.18
• IUPAC Name: 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6cnco6)cc5C(F)(F)F)c(=O)n(-c5nccs5)c4n3)cc2)CC1
• InChI: InChI=1S/C32H26F3N7O2S/c1-41-11-8-20(9-12-41)19-2-5-23(6-3-19)39-30-38-16-22-14-25(29(43)42(28(22)40-30)31-37-10-13-45-31)24-7-4-21(27-17-36-18-44-27)15-26(24)32(33,34)35/h2-7,10,13-18,20H,8-9,11-12H2,1H3,(H,38,39,40)
• InChIKey: RNTRELKMAKWKTH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 90210693) is 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6cnco6)cc5C(F)(F)F)c(=O)n(-c5nccs5)c4n3)cc2)CC1.

What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RNTRELKMAKWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N7O2S/c1-41-11-8-20(9-12-41)19-2-5-23(6-3-19)39-30-38-16-22-14-25(29(43)42(28(22)40-30)31-37-10-13-45-31)24-7-4-21(27-17-36-18-44-27)15-26(24)32(33,34)35/h2-7,10,13-18,20H,8-9,11-12H2,1H3,(H,38,39,40).

What are the key properties of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 629.67 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).