3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

C23H23N7O2S — CID 89190588

IUPAC3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)ncc2C)c1
InChIInChI=1S/C23H23N7O2S/c1-16(2)29-33(31,32)21-6-4-5-19(13-21)26-22-17(3)14-25-23(28-22)27-18-7-9-20(10-8-18)30-12-11-24-15-30/h4-15,29H,1H2,2-3H3,(H2,25,26,27,28)
InChIKeyAKYJYNHIXFVGSW-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.27
Rot. Bonds8

About 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 89190588) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
PubChem CID89190588
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)ncc2C)c1
InChIInChI=1S/C23H23N7O2S/c1-16(2)29-33(31,32)21-6-4-5-19(13-21)26-22-17(3)14-25-23(28-22)27-18-7-9-20(10-8-18)30-12-11-24-15-30/h4-15,29H,1H2,2-3H3,(H2,25,26,27,28)
InChIKeyAKYJYNHIXFVGSW-UHFFFAOYSA-N
XLogP4.27
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide with MolForge

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Related Compounds

3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190601
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
4-[2-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]ethyl]phenol
CID 117089740
N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 176779965
N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25062966
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339
3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 163899257
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 58412680
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (CID 89190588) is 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is C=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)ncc2C)c1.
What is the InChIKey of 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is AKYJYNHIXFVGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-16(2)29-33(31,32)21-6-4-5-19(13-21)26-22-17(3)14-25-23(28-22)27-18-7-9-20(10-8-18)30-12-11-24-15-30/h4-15,29H,1H2,2-3H3,(H2,25,26,27,28).
What are the key properties of 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 461.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 89190588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).