1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C30H24F5N7O3S — CID 24992746

IUPAC1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[H]N=[S@@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCc3ccco3)n2)c1
InChIInChI=1S/C30H24F5N7O3S/c1-46(36,44)21-6-2-4-19(14-21)39-28-38-16-22(27(42-28)37-15-20-5-3-11-45-20)17-7-10-25(24(32)12-17)40-29(43)41-26-13-18(30(33,34)35)8-9-23(26)31/h2-14,16,36H,15H2,1H3,(H2,40,41,43)(H2,37,38,39,42)/t46-/m0/s1
InChIKeyAYAWXPDVILPYRN-DXQCBLCSSA-N
MW657.63 g/mol
LogP8.07
Rot. Bonds9

About 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 24992746) has the molecular formula C30H24F5N7O3S and a molecular weight of 657.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID24992746
Molecular FormulaC30H24F5N7O3S
Molecular Weight657.63 g/mol
Exact Mass657.16
IUPAC Name1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[H]N=[S@@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCc3ccco3)n2)c1
InChIInChI=1S/C30H24F5N7O3S/c1-46(36,44)21-6-2-4-19(14-21)39-28-38-16-22(27(42-28)37-15-20-5-3-11-45-20)17-7-10-25(24(32)12-17)40-29(43)41-26-13-18(30(33,34)35)8-9-23(26)31/h2-14,16,36H,15H2,1H3,(H2,40,41,43)(H2,37,38,39,42)/t46-/m0/s1
InChIKeyAYAWXPDVILPYRN-DXQCBLCSSA-N
XLogP8.07
TPSA145.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.63
LogP ≤ 58.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 91325571
1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123226254
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24996218
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 58985540
CID 173493785
CID 173493785
CID 173493794
CID 173493794
5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
CID 58985763
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide
CID 122456533
1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 10144754
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 24639746

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 24992746) is 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is [H]N=[S@@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCc3ccco3)n2)c1.
What is the InChIKey of 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is AYAWXPDVILPYRN-DXQCBLCSSA-N. The full InChI is InChI=1S/C30H24F5N7O3S/c1-46(36,44)21-6-2-4-19(14-21)39-28-38-16-22(27(42-28)37-15-20-5-3-11-45-20)17-7-10-25(24(32)12-17)40-29(43)41-26-13-18(30(33,34)35)8-9-23(26)31/h2-14,16,36H,15H2,1H3,(H2,40,41,43)(H2,37,38,39,42)/t46-/m0/s1.
What are the key properties of 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 657.63 g/mol, XLogP of 8.07, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24992746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).