N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide

C18H18F3N7O2S — CID 91090473

IUPACN-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C18H18F3N7O2S/c1-2-31(29,30)28-16-14(22-8-9-23-16)11-24-15-13(18(19,20)21)10-25-17(27-15)26-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyRNGULQINZSHVST-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.40
Rot. Bonds8

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

N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide (PubChem CID 91090473) has the molecular formula C18H18F3N7O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
PubChem CID91090473
Molecular FormulaC18H18F3N7O2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC NameN-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C18H18F3N7O2S/c1-2-31(29,30)28-16-14(22-8-9-23-16)11-24-15-13(18(19,20)21)10-25-17(27-15)26-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyRNGULQINZSHVST-UHFFFAOYSA-N
XLogP3.40
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 123526215
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
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
4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099544
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
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-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide (CID 91090473) is N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?
The InChIKey is RNGULQINZSHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2S/c1-2-31(29,30)28-16-14(22-8-9-23-16)11-24-15-13(18(19,20)21)10-25-17(27-15)26-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide has a molecular weight of 453.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide is sourced from PubChem (CID 91090473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).