N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide

C28H28FN5O6S — CID 126537845

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide (PubChem CID 126537845) has the molecular formula C28H28FN5O6S and a molecular weight of 581.63 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide
• PubChem CID: 126537845
• Molecular Formula: C28H28FN5O6S
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide
• SMILES: CC(=O)N(c1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H28FN5O6S/c1-15-9-12-22(21(29)13-15)30-25-23-24(16(2)26(36)31(25)4)32(28(38)33(27(23)37)18-10-11-18)19-7-6-8-20(14-19)34(17(3)35)41(5,39)40/h6-9,12-14,18,30H,10-11H2,1-5H3
• InChIKey: CSEAVDWUXFTNQU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 132.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide (CID 126537845) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide is CC(=O)N(c1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1)S(C)(=O)=O.

What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide?

The InChIKey is CSEAVDWUXFTNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O6S/c1-15-9-12-22(21(29)13-15)30-25-23-24(16(2)26(36)31(25)4)32(28(38)33(27(23)37)18-10-11-18)19-7-6-8-20(14-19)34(17(3)35)41(5,39)40/h6-9,12-14,18,30H,10-11H2,1-5H3.

What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide?

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide has a molecular weight of 581.63 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 126537845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).