5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C20H19FN8O2S — CID 68872687

IUPAC5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(Cc4cn[nH]n4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C20H19FN8O2S/c1-12-2-5-15(9-18(12)32(22,30)31)26-20-23-11-17(21)19(27-20)25-14-6-3-13(4-7-14)8-16-10-24-29-28-16/h2-7,9-11H,8H2,1H3,(H2,22,30,31)(H,24,28,29)(H2,23,25,26,27)
InChIKeyJUNVIFBFLDBXBX-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.77
Rot. Bonds7

About 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 68872687) has the molecular formula C20H19FN8O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID68872687
Molecular FormulaC20H19FN8O2S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC Name5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(Cc4cn[nH]n4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C20H19FN8O2S/c1-12-2-5-15(9-18(12)32(22,30)31)26-20-23-11-17(21)19(27-20)25-14-6-3-13(4-7-14)8-16-10-24-29-28-16/h2-7,9-11H,8H2,1H3,(H2,22,30,31)(H,24,28,29)(H2,23,25,26,27)
InChIKeyJUNVIFBFLDBXBX-UHFFFAOYSA-N
XLogP2.77
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide with MolForge

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Related Compounds

2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124988
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride
CID 68929548

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 68872687) is 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(Cc4cn[nH]n4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is JUNVIFBFLDBXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2S/c1-12-2-5-15(9-18(12)32(22,30)31)26-20-23-11-17(21)19(27-20)25-14-6-3-13(4-7-14)8-16-10-24-29-28-16/h2-7,9-11H,8H2,1H3,(H2,22,30,31)(H,24,28,29)(H2,23,25,26,27).
What are the key properties of 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 454.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68872687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).