5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride

C22H24Cl2FN7O2S — CID 68929548

IUPAC5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride
SMILESCNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Cn4ccnc4)cc3)n2)ccc1C.Cl.Cl
InChIInChI=1S/C22H22FN7O2S.2ClH/c1-15-3-6-18(11-20(15)33(31,32)24-2)28-22-26-12-19(23)21(29-22)27-17-7-4-16(5-8-17)13-30-10-9-25-14-30;;/h3-12,14,24H,13H2,1-2H3,(H2,26,27,28,29);2*1H
InChIKeyCBUBWZLQNOOMCX-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.41
Rot. Bonds8

About 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride

5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride (PubChem CID 68929548) has the molecular formula C22H24Cl2FN7O2S and a molecular weight of 540.45 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride
PubChem CID68929548
Molecular FormulaC22H24Cl2FN7O2S
Molecular Weight540.45 g/mol
Exact Mass539.11
IUPAC Name5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride
SMILESCNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Cn4ccnc4)cc3)n2)ccc1C.Cl.Cl
InChIInChI=1S/C22H22FN7O2S.2ClH/c1-15-3-6-18(11-20(15)33(31,32)24-2)28-22-26-12-19(23)21(29-22)27-17-7-4-16(5-8-17)13-30-10-9-25-14-30;;/h3-12,14,24H,13H2,1-2H3,(H2,26,27,28,29);2*1H
InChIKeyCBUBWZLQNOOMCX-UHFFFAOYSA-N
XLogP4.41
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820842
5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
CID 25062707
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283776
5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 123654426

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride?
The IUPAC name of 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride (CID 68929548) is 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride.
What is the SMILES notation for 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride?
The canonical SMILES for 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride is CNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(Cn4ccnc4)cc3)n2)ccc1C.Cl.Cl.
What is the InChIKey of 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride?
The InChIKey is CBUBWZLQNOOMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S.2ClH/c1-15-3-6-18(11-20(15)33(31,32)24-2)28-22-26-12-19(23)21(29-22)27-17-7-4-16(5-8-17)13-30-10-9-25-14-30;;/h3-12,14,24H,13H2,1-2H3,(H2,26,27,28,29);2*1H.
What are the key properties of 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride?
5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride has a molecular weight of 540.45 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 68929548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).