2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C32H35F3N6O2 — CID 70934288

About 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934288) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934288
• Molecular Formula: C32H35F3N6O2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(Oc2ccc(Nc3ncc4cc(-c5ccccc5C5CCCCN5)c(=O)n(CC(F)(F)F)c4n3)cc2)CC1
• InChI: InChI=1S/C32H35F3N6O2/c1-40-16-13-24(14-17-40)43-23-11-9-22(10-12-23)38-31-37-19-21-18-27(30(42)41(29(21)39-31)20-32(33,34)35)25-6-2-3-7-26(25)28-8-4-5-15-36-28/h2-3,6-7,9-12,18-19,24,28,36H,4-5,8,13-17,20H2,1H3,(H,37,38,39)
• InChIKey: QPZZMHGXXDTBHC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934288) is 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(Oc2ccc(Nc3ncc4cc(-c5ccccc5C5CCCCN5)c(=O)n(CC(F)(F)F)c4n3)cc2)CC1.

What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QPZZMHGXXDTBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-40-16-13-24(14-17-40)43-23-11-9-22(10-12-23)38-31-37-19-21-18-27(30(42)41(29(21)39-31)20-32(33,34)35)25-6-2-3-7-26(25)28-8-4-5-15-36-28/h2-3,6-7,9-12,18-19,24,28,36H,4-5,8,13-17,20H2,1H3,(H,37,38,39).

What are the key properties of 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 592.67 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).