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

C26H26FN5O5S2 — CID 59717403

IUPACN-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCSc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NS(C)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C26H26FN5O5S2/c1-14-22-21(23(30(2)24(14)33)28-20-11-10-18(38-3)13-19(20)27)25(34)32(16-8-9-16)26(35)31(22)17-7-5-6-15(12-17)29-39(4,36)37/h5-7,10-13,16,28-29H,8-9H2,1-4H3
InChIKeyJKPSRMSVXOEIEJ-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 59717403) has the molecular formula C26H26FN5O5S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
PubChem CID59717403
Molecular FormulaC26H26FN5O5S2
Molecular Weight571.66 g/mol
Exact Mass571.14
IUPAC NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCSc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NS(C)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C26H26FN5O5S2/c1-14-22-21(23(30(2)24(14)33)28-20-11-10-18(38-3)13-19(20)27)25(34)32(16-8-9-16)26(35)31(22)17-7-5-6-15(12-17)29-39(4,36)37/h5-7,10-13,16,28-29H,8-9H2,1-4H3
InChIKeyJKPSRMSVXOEIEJ-UHFFFAOYSA-N
XLogP3.47
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trametinib
CID 11707110
Trametinib Dimethyl Sulfoxide
CID 50992434
Trametiglue
CID 154700547
Deiodo Trametinib
CID 59717112
4-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide
CID 58591148
3-Cyclopropyl-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 58591152
3-[3-Cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
CID 59492185
3-Cyclopropyl-6-hydroxy-8-methyl-1-phenyl-5-[4-(trifluoromethylsulfonyl)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59492186
4-[3-Cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
CID 59492188
4-[5-(2-Fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
CID 59492189
N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
CID 59717013
3-Cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717016

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (CID 59717403) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is CSc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NS(C)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is JKPSRMSVXOEIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S2/c1-14-22-21(23(30(2)24(14)33)28-20-11-10-18(38-3)13-19(20)27)25(34)32(16-8-9-16)26(35)31(22)17-7-5-6-15(12-17)29-39(4,36)37/h5-7,10-13,16,28-29H,8-9H2,1-4H3.
What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 571.66 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 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-methylsulfanylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59717403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).