6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C28H25F6N5O3S — CID 158382424

About 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158382424) has the molecular formula C28H25F6N5O3S and a molecular weight of 625.60 g/mol. Its IUPAC name is 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158382424
• Molecular Formula: C28H25F6N5O3S
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.16
• IUPAC Name: 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(CC(F)(F)F)c2=O)cc1
• InChI: InChI=1S/C28H25F6N5O3S/c1-43(41,16-28(32,33)34)21-8-4-17(5-9-21)22-12-19-13-36-26(38-24(19)39(25(22)40)15-27(29,30)31)37-20-6-2-18(3-7-20)23-14-35-10-11-42-23/h2-9,12-13,23,35H,1,10-11,14-16H2,(H,36,37,38)
• InChIKey: GRUZKBKNAKMUQA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 98.14 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	625.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 158382424) is 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(CC(F)(F)F)c2=O)cc1.

What is the InChIKey of 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GRUZKBKNAKMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N5O3S/c1-43(41,16-28(32,33)34)21-8-4-17(5-9-21)22-12-19-13-36-26(38-24(19)39(25(22)40)15-27(29,30)31)37-20-6-2-18(3-7-20)23-14-35-10-11-42-23/h2-9,12-13,23,35H,1,10-11,14-16H2,(H,36,37,38).

What are the key properties of 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 625.60 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158382424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).