2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide

C18H18F3N7O2S — CID 118126864

IUPAC2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(NCCS(N)(=O)=O)nc2)c1
InChIInChI=1S/C18H18F3N7O2S/c1-11-6-12(13-9-25-16(26-10-13)24-4-5-31(22,29)30)8-14(7-11)27-17-23-3-2-15(28-17)18(19,20)21/h2-3,6-10H,4-5H2,1H3,(H2,22,29,30)(H,23,27,28)(H,24,25,26)
InChIKeyKMXBCSNJNHZSHV-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.70
Rot. Bonds7

About 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide (PubChem CID 118126864) has the molecular formula C18H18F3N7O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide
PubChem CID118126864
Molecular FormulaC18H18F3N7O2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(NCCS(N)(=O)=O)nc2)c1
InChIInChI=1S/C18H18F3N7O2S/c1-11-6-12(13-9-25-16(26-10-13)24-4-5-31(22,29)30)8-14(7-11)27-17-23-3-2-15(28-17)18(19,20)21/h2-3,6-10H,4-5H2,1H3,(H2,22,29,30)(H,23,27,28)(H,24,25,26)
InChIKeyKMXBCSNJNHZSHV-UHFFFAOYSA-N
XLogP2.70
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide with MolForge

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Related Compounds

N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
2-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092767
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
CID 135221265
(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one
CID 118126854
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide
CID 123207682
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 131735920
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
CID 131735889

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide?
The IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide (CID 118126864) is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide.
What is the SMILES notation for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide?
The canonical SMILES for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(NCCS(N)(=O)=O)nc2)c1.
What is the InChIKey of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide?
The InChIKey is KMXBCSNJNHZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2S/c1-11-6-12(13-9-25-16(26-10-13)24-4-5-31(22,29)30)8-14(7-11)27-17-23-3-2-15(28-17)18(19,20)21/h2-3,6-10H,4-5H2,1H3,(H2,22,29,30)(H,23,27,28)(H,24,25,26).
What are the key properties of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide?
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide has a molecular weight of 453.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide is sourced from PubChem (CID 118126864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).