4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide

C21H21F3N6O2S — CID 164626218

IUPAC4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N6O2S/c1-13(2)28-19-18(26-11-14-3-5-15(6-4-14)21(22,23)24)12-27-20(30-19)29-16-7-9-17(10-8-16)33(25,31)32/h3-13H,1-2H3,(H2,25,31,32)(H2,27,28,29,30)/b26-11+
InChIKeyKEONYNSYGPYZLV-KBKYJPHKSA-N
MW478.50 g/mol
LogP4.46
Rot. Bonds7

About 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 164626218) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID164626218
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N6O2S/c1-13(2)28-19-18(26-11-14-3-5-15(6-4-14)21(22,23)24)12-27-20(30-19)29-16-7-9-17(10-8-16)33(25,31)32/h3-13H,1-2H3,(H2,25,31,32)(H2,27,28,29,30)/b26-11+
InChIKeyKEONYNSYGPYZLV-KBKYJPHKSA-N
XLogP4.46
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123723559
3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 58890974
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide
CID 157300179

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 164626218) is 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is KEONYNSYGPYZLV-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-13(2)28-19-18(26-11-14-3-5-15(6-4-14)21(22,23)24)12-27-20(30-19)29-16-7-9-17(10-8-16)33(25,31)32/h3-13H,1-2H3,(H2,25,31,32)(H2,27,28,29,30)/b26-11+.
What are the key properties of 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 478.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 164626218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).