8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C28H30FN5O2S — CID 157257561

About 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157257561) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157257561
• Molecular Formula: C28H30FN5O2S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.21
• IUPAC Name: 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(C)c1ccc(F)c(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(CC)c2=O)c1
• InChI: InChI=1S/C28H30FN5O2S/c1-5-34-26-19(14-23(27(34)35)22-15-21(37(3)4)10-11-24(22)29)16-30-28(32-26)31-20-8-6-18(7-9-20)25-17-33(2)12-13-36-25/h6-11,14-16,25H,3,5,12-13,17H2,1-2,4H3,(H,30,31,32)
• InChIKey: GITXZZMCEXUDQK-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 157257561) is 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(C)c1ccc(F)c(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(CC)c2=O)c1.

What is the InChIKey of 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GITXZZMCEXUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-5-34-26-19(14-23(27(34)35)22-15-21(37(3)4)10-11-24(22)29)16-30-28(32-26)31-20-8-6-18(7-9-20)25-17-33(2)12-13-36-25/h6-11,14-16,25H,3,5,12-13,17H2,1-2,4H3,(H,30,31,32).

What are the key properties of 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 519.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-6-[2-fluoro-5-[methyl(methylidene)-λ4-sulfanyl]phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157257561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).