2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C23H24F4N6O4S — CID 143993233

IUPAC2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(CNc2nc(Nc3cc(F)c(C(N)=O)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)=O)c1
InChIInChI=1S/C23H24F4N6O4S/c1-33(38(4)35)18-7-13(36-2)6-5-12(18)10-29-21-15(23(25,26)27)11-30-22(32-21)31-17-9-16(24)14(20(28)34)8-19(17)37-3/h5-9,11H,10H2,1-4H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyYSRNPIUJYLZSKO-UHFFFAOYSA-N
MW556.54 g/mol
LogP3.84
Rot. Bonds10

About 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 143993233) has the molecular formula C23H24F4N6O4S and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID143993233
Molecular FormulaC23H24F4N6O4S
Molecular Weight556.54 g/mol
Exact Mass556.15
IUPAC Name2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(CNc2nc(Nc3cc(F)c(C(N)=O)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)=O)c1
InChIInChI=1S/C23H24F4N6O4S/c1-33(38(4)35)18-7-13(36-2)6-5-12(18)10-29-21-15(23(25,26)27)11-30-22(32-21)31-17-9-16(24)14(20(28)34)8-19(17)37-3/h5-9,11H,10H2,1-4H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyYSRNPIUJYLZSKO-UHFFFAOYSA-N
XLogP3.84
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 70997238
3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993205
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(2-methylpropyl)piperidin-4-yl]benzamide
CID 143993305
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993220
2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890475
4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143813287
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitropyridine-3-carboxamide
CID 133275354
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832
N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46203740

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 143993233) is 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1ccc(CNc2nc(Nc3cc(F)c(C(N)=O)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)=O)c1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is YSRNPIUJYLZSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O4S/c1-33(38(4)35)18-7-13(36-2)6-5-12(18)10-29-21-15(23(25,26)27)11-30-22(32-21)31-17-9-16(24)14(20(28)34)8-19(17)37-3/h5-9,11H,10H2,1-4H3,(H2,28,34)(H2,29,30,31,32).
What are the key properties of 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 556.54 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 143993233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).