3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione

C27H29FN6O5S — CID 166081161

About 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 166081161) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 166081161
• Molecular Formula: C27H29FN6O5S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
• SMILES: CNS(=O)(=O)Nc1cccc(Nc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C)cc2F)c1C
• InChI: InChI=1S/C27H29FN6O5S/c1-14-9-12-21(18(28)13-14)34-24-22(26(36)33(27(34)37)17-10-11-17)23(16(3)25(35)32(24)5)30-19-7-6-8-20(15(19)2)31-40(38,39)29-4/h6-9,12-13,17,29-31H,10-11H2,1-5H3
• InChIKey: SCKNJGYZUUYXQX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 136.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 166081161) is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione is CNS(=O)(=O)Nc1cccc(Nc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C)cc2F)c1C.

What is the InChIKey of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?

The InChIKey is SCKNJGYZUUYXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c1-14-9-12-21(18(28)13-14)34-24-22(26(36)33(27(34)37)17-10-11-17)23(16(3)25(35)32(24)5)30-19-7-6-8-20(15(19)2)31-40(38,39)29-4/h6-9,12-13,17,29-31H,10-11H2,1-5H3.

What are the key properties of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?

3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 568.63 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 166081161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).