8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C35H41F3N6O4S — CID 123388848

About 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123388848) has the molecular formula C35H41F3N6O4S and a molecular weight of 698.81 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123388848
• Molecular Formula: C35H41F3N6O4S
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.29
• IUPAC Name: 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(O)O)CC6)cc5C(F)(F)F)c(=O)n(CC5CC5)c4n3)cc2)C1
• InChI: InChI=1S/C35H41F3N6O4S/c1-42-15-16-48-31(21-42)24-5-8-27(9-6-24)40-34-39-19-26-17-29(33(45)44(32(26)41-34)20-22-3-4-22)28-10-7-25(18-30(28)35(36,37)38)23-11-13-43(14-12-23)49(2,46)47/h5-10,17-19,22-23,31,46-47H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41)
• InChIKey: IZKIOXHUJDVWJJ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 123388848) is 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(O)O)CC6)cc5C(F)(F)F)c(=O)n(CC5CC5)c4n3)cc2)C1.

What is the InChIKey of 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IZKIOXHUJDVWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O4S/c1-42-15-16-48-31(21-42)24-5-8-27(9-6-24)40-34-39-19-26-17-29(33(45)44(32(26)41-34)20-22-3-4-22)28-10-7-25(18-30(28)35(36,37)38)23-11-13-43(14-12-23)49(2,46)47/h5-10,17-19,22-23,31,46-47H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41).

What are the key properties of 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 698.81 g/mol, XLogP of 7.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-6-[4-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-(trifluoromethyl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123388848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).