N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide

C20H21F3N6O2S — CID 91418047

IUPACN-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C)ncc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C20H21F3N6O2S/c1-3-32(30,31)29-17-9-13(2)24-10-14(17)11-25-18-16(20(21,22)23)12-26-19(28-18)27-15-7-5-4-6-8-15/h4-10,12H,3,11H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyIJGBUFGKNJCSPK-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.32
Rot. Bonds8

About N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide

N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide (PubChem CID 91418047) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
PubChem CID91418047
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC NameN-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C)ncc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C20H21F3N6O2S/c1-3-32(30,31)29-17-9-13(2)24-10-14(17)11-25-18-16(20(21,22)23)12-26-19(28-18)27-15-7-5-4-6-8-15/h4-10,12H,3,11H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyIJGBUFGKNJCSPK-UHFFFAOYSA-N
XLogP4.32
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90819017
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099544
2-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 123719069
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide (CID 91418047) is N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(C)ncc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide?
The InChIKey is IJGBUFGKNJCSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c1-3-32(30,31)29-17-9-13(2)24-10-14(17)11-25-18-16(20(21,22)23)12-26-19(28-18)27-15-7-5-4-6-8-15/h4-10,12H,3,11H2,1-2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide?
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide has a molecular weight of 466.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91418047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).