6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one

C34H34ClFN6O — CID 89474062

About 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474062) has the molecular formula C34H34ClFN6O and a molecular weight of 597.14 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89474062
• Molecular Formula: C34H34ClFN6O
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.25
• IUPAC Name: 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6ccc(C)nc6)cc5Cl)c(=O)n(CC)c4n3)cc2F)CC1
• InChI: InChI=1S/C34H34ClFN6O/c1-4-41-14-12-22(13-15-41)27-11-9-26(18-31(27)36)39-34-38-20-25-16-29(33(43)42(5-2)32(25)40-34)28-10-8-23(17-30(28)35)24-7-6-21(3)37-19-24/h6-11,16-20,22H,4-5,12-15H2,1-3H3,(H,38,39,40)
• InChIKey: KNBRNTYCTJCJNE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one (CID 89474062) is 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one is CCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6ccc(C)nc6)cc5Cl)c(=O)n(CC)c4n3)cc2F)CC1.

What is the InChIKey of 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KNBRNTYCTJCJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O/c1-4-41-14-12-22(13-15-41)27-11-9-26(18-31(27)36)39-34-38-20-25-16-29(33(43)42(5-2)32(25)40-34)28-10-8-23(17-30(28)35)24-7-6-21(3)37-19-24/h6-11,16-20,22H,4-5,12-15H2,1-3H3,(H,38,39,40).

What are the key properties of 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.14 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).