4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C20H20F3N7O3S — CID 67099544

IUPAC4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCS(=O)(=O)Nc1ccnc(CNc2nc(Nc3ccc(C(N)=O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H20F3N7O3S/c1-2-34(32,33)30-14-7-8-25-15(9-14)10-26-18-16(20(21,22)23)11-27-19(29-18)28-13-5-3-12(4-6-13)17(24)31/h3-9,11H,2,10H2,1H3,(H2,24,31)(H,25,30)(H2,26,27,28,29)
InChIKeyZHLLIIVROFHOMU-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.11
Rot. Bonds9

About 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 67099544) has the molecular formula C20H20F3N7O3S and a molecular weight of 495.49 g/mol. Its IUPAC name is 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID67099544
Molecular FormulaC20H20F3N7O3S
Molecular Weight495.49 g/mol
Exact Mass495.13
IUPAC Name4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCS(=O)(=O)Nc1ccnc(CNc2nc(Nc3ccc(C(N)=O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H20F3N7O3S/c1-2-34(32,33)30-14-7-8-25-15(9-14)10-26-18-16(20(21,22)23)11-27-19(29-18)28-13-5-3-12(4-6-13)17(24)31/h3-9,11H,2,10H2,1H3,(H2,24,31)(H,25,30)(H2,26,27,28,29)
InChIKeyZHLLIIVROFHOMU-UHFFFAOYSA-N
XLogP3.11
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
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-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
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
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047
N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 123526215

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 67099544) is 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCS(=O)(=O)Nc1ccnc(CNc2nc(Nc3ccc(C(N)=O)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZHLLIIVROFHOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O3S/c1-2-34(32,33)30-14-7-8-25-15(9-14)10-26-18-16(20(21,22)23)11-27-19(29-18)28-13-5-3-12(4-6-13)17(24)31/h3-9,11H,2,10H2,1H3,(H2,24,31)(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 495.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67099544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).