8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C27H28FN5O4S — CID 54755673

About 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755673) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54755673
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2cc(S(C)(=O)=O)ccc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
• InChI: InChI=1S/C27H28FN5O4S/c1-4-33-25-18(13-22(26(33)34)21-14-20(38(3,35)36)9-10-23(21)28)15-29-27(31-25)30-19-7-5-17(6-8-19)24-16-32(2)11-12-37-24/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,29,30,31)
• InChIKey: CPDJFTASOQCODK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54755673) is 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-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-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cc(S(C)(=O)=O)ccc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21.

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

The InChIKey is CPDJFTASOQCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-4-33-25-18(13-22(26(33)34)21-14-20(38(3,35)36)9-10-23(21)28)15-29-27(31-25)30-19-7-5-17(6-8-19)24-16-32(2)11-12-37-24/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,29,30,31).

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

8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 537.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-6-(2-fluoro-5-methylsulfonylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).