6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C31H33ClF3N7O — CID 70934421

About 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934421) has the molecular formula C31H33ClF3N7O and a molecular weight of 612.10 g/mol. Its IUPAC name is 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934421
• Molecular Formula: C31H33ClF3N7O
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.24
• IUPAC Name: 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCCCC1c1cnc(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1
• InChI: InChI=1S/C31H33ClF3N7O/c1-41-12-3-2-6-26(41)21-14-25(32)27(37-16-21)24-13-22-17-38-30(40-28(22)42(29(24)43)18-31(33,34)35)39-23-9-7-19(8-10-23)20-5-4-11-36-15-20/h7-10,13-14,16-17,20,26,36H,2-6,11-12,15,18H2,1H3,(H,38,39,40)
• InChIKey: YWAMTNSILZJBKT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934421) is 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCCCC1c1cnc(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1.

What is the InChIKey of 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YWAMTNSILZJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N7O/c1-41-12-3-2-6-26(41)21-14-25(32)27(37-16-21)24-13-22-17-38-30(40-28(22)42(29(24)43)18-31(33,34)35)39-23-9-7-19(8-10-23)20-5-4-11-36-15-20/h7-10,13-14,16-17,20,26,36H,2-6,11-12,15,18H2,1H3,(H,38,39,40).

What are the key properties of 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 612.10 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-(1-methylpiperidin-2-yl)-2-pyridinyl]-2-(4-piperidin-3-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).