1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C25H22F3N7O3S — CID 10289716

IUPAC1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H22F3N7O3S/c1-35(22-14-15-30-23(34-22)31-17-8-12-21(13-9-17)39(29,37)38)20-10-6-19(7-11-20)33-24(36)32-18-4-2-16(3-5-18)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyGPYWESCRKLXARA-UHFFFAOYSA-N
MW557.56 g/mol
LogP5.30
Rot. Bonds7

About 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 10289716) has the molecular formula C25H22F3N7O3S and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID10289716
Molecular FormulaC25H22F3N7O3S
Molecular Weight557.56 g/mol
Exact Mass557.15
IUPAC Name1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H22F3N7O3S/c1-35(22-14-15-30-23(34-22)31-17-8-12-21(13-9-17)39(29,37)38)20-10-6-19(7-11-20)33-24(36)32-18-4-2-16(3-5-18)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyGPYWESCRKLXARA-UHFFFAOYSA-N
XLogP5.30
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69265329
1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
CID 165176697
1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 142273204
3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10312544
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 10289716) is 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GPYWESCRKLXARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3S/c1-35(22-14-15-30-23(34-22)31-17-8-12-21(13-9-17)39(29,37)38)20-10-6-19(7-11-20)33-24(36)32-18-4-2-16(3-5-18)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36).
What are the key properties of 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 557.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10289716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).