6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C36H34ClF3N6O — CID 70934328

About 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934328) has the molecular formula C36H34ClF3N6O and a molecular weight of 659.16 g/mol. Its IUPAC name is 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934328
• Molecular Formula: C36H34ClF3N6O
• Molecular Weight: 659.16 g/mol
• Exact Mass: 658.24
• IUPAC Name: 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: O=c1c(-c2ncc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C36H34ClF3N6O/c37-31-18-26(22-5-1-2-6-22)19-42-32(31)29-17-27-20-43-35(44-28-11-9-23(10-12-28)24-13-15-41-16-14-24)45-33(27)46(34(29)47)21-25-7-3-4-8-30(25)36(38,39)40/h3-4,7-12,17-20,22,24,41H,1-2,5-6,13-16,21H2,(H,43,44,45)
• InChIKey: VUSBLTVUNPSGHR-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.16
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934328) is 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ncc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1Cc1ccccc1C(F)(F)F.

What is the InChIKey of 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VUSBLTVUNPSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF3N6O/c37-31-18-26(22-5-1-2-6-22)19-42-32(31)29-17-27-20-43-35(44-28-11-9-23(10-12-28)24-13-15-41-16-14-24)45-33(27)46(34(29)47)21-25-7-3-4-8-30(25)36(38,39)40/h3-4,7-12,17-20,22,24,41H,1-2,5-6,13-16,21H2,(H,43,44,45).

What are the key properties of 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 659.16 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-5-cyclopentyl-2-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).