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

C25H22F3N7O4S — CID 5329830

IUPAC1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H22F3N7O4S/c1-35(22-14-15-30-23(34-22)31-16-6-12-21(13-7-16)40(29,37)38)19-8-2-17(3-9-19)32-24(36)33-18-4-10-20(11-5-18)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyBZDKOFCRFQFKOH-UHFFFAOYSA-N
MW573.56 g/mol
LogP5.18
Rot. Bonds8

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

1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 5329830) has the molecular formula C25H22F3N7O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID5329830
Molecular FormulaC25H22F3N7O4S
Molecular Weight573.56 g/mol
Exact Mass573.14
IUPAC Name1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H22F3N7O4S/c1-35(22-14-15-30-23(34-22)31-16-6-12-21(13-7-16)40(29,37)38)19-8-2-17(3-9-19)32-24(36)33-18-4-10-20(11-5-18)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyBZDKOFCRFQFKOH-UHFFFAOYSA-N
XLogP5.18
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Urea deriv. 22
CID 5329828
1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea
CID 5329829
N-[3-[[5-fluoro-2-[4-[(4-methoxyphenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137640150
3-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 11774222
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 42635272
3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328423
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]methanesulfonamide
CID 145360586
US10450297, Example 280
CID 57584679
Spebrutinib Besylate
CID 74892828
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 1103426
N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 44525936
3-[[5-Cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 44532692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 5329830) is 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(c1ccc(NC(=O)Nc2ccc(OC(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-(trifluoromethoxy)phenyl]urea?
The InChIKey is BZDKOFCRFQFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O4S/c1-35(22-14-15-30-23(34-22)31-16-6-12-21(13-7-16)40(29,37)38)19-8-2-17(3-9-19)32-24(36)33-18-4-10-20(11-5-18)39-25(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-(trifluoromethoxy)phenyl]urea?
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 573.56 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 5329830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).