3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine

C28H31FN6O5S — CID 170115179

IUPAC3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine
SMILESCCN(C)S(=O)(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C28H31FN6O5S/c1-6-32(4)41(39,40)31-18-8-7-9-20(15-18)34-24-17(3)26(36)33(5)25(30-22-13-10-16(2)14-21(22)29)23(24)27(37)35(28(34)38)19-11-12-19/h7-10,13-15,19,30-31H,6,11-12H2,1-5H3
InChIKeyWIQOJSPRDDDOBR-UHFFFAOYSA-N
MW582.66 g/mol
LogP3.29
Rot. Bonds8

About 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine

3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine (PubChem CID 170115179) has the molecular formula C28H31FN6O5S and a molecular weight of 582.66 g/mol. Its IUPAC name is 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine
PubChem CID170115179
Molecular FormulaC28H31FN6O5S
Molecular Weight582.66 g/mol
Exact Mass582.21
IUPAC Name3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine
SMILESCCN(C)S(=O)(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C28H31FN6O5S/c1-6-32(4)41(39,40)31-18-8-7-9-20(15-18)34-24-17(3)26(36)33(5)25(30-22-13-10-16(2)14-21(22)29)23(24)27(37)35(28(34)38)19-11-12-19/h7-10,13-15,19,30-31H,6,11-12H2,1-5H3
InChIKeyWIQOJSPRDDDOBR-UHFFFAOYSA-N
XLogP3.29
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine?
The IUPAC name of 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine (CID 170115179) is 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine.
What is the SMILES notation for 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine?
The canonical SMILES for 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine is CCN(C)S(=O)(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine?
The InChIKey is WIQOJSPRDDDOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O5S/c1-6-32(4)41(39,40)31-18-8-7-9-20(15-18)34-24-17(3)26(36)33(5)25(30-22-13-10-16(2)14-21(22)29)23(24)27(37)35(28(34)38)19-11-12-19/h7-10,13-15,19,30-31H,6,11-12H2,1-5H3.
What are the key properties of 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine?
3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine has a molecular weight of 582.66 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170115179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).