4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide

C19H18N6O2S2 — CID 24883259

IUPAC4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(S(N)(=O)=O)cc3)ncnc2s1
InChIInChI=1S/C19H18N6O2S2/c1-11-4-3-5-12(2)15(11)24-19-25-16-17(21-10-22-18(16)28-19)23-13-6-8-14(9-7-13)29(20,26)27/h3-10H,1-2H3,(H,24,25)(H2,20,26,27)(H,21,22,23)
InChIKeyCAVMZOCYUQKZSU-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.84
Rot. Bonds5

About 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide

4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide (PubChem CID 24883259) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
PubChem CID24883259
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(S(N)(=O)=O)cc3)ncnc2s1
InChIInChI=1S/C19H18N6O2S2/c1-11-4-3-5-12(2)15(11)24-19-25-16-17(21-10-22-18(16)28-19)23-13-6-8-14(9-7-13)29(20,26)27/h3-10H,1-2H3,(H,24,25)(H2,20,26,27)(H,21,22,23)
InChIKeyCAVMZOCYUQKZSU-UHFFFAOYSA-N
XLogP3.84
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646510
2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646402
1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol
CID 59646430
2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89302741
2-N-(2,6-dimethylphenyl)-7-N-(4-morpholin-4-ylsulfinylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89299571
2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 44569894
2-N-(2,6-dichlorophenyl)-7-N-phenyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 44569785
2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42642477
2-N,7-N-diphenyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 11529827
2-N-(2,6-dimethylphenyl)-7-N-[(5-methylfuran-2-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883262
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
4-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 14700316

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide (CID 24883259) is 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide is Cc1cccc(C)c1Nc1nc2c(Nc3ccc(S(N)(=O)=O)cc3)ncnc2s1.
What is the InChIKey of 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The InChIKey is CAVMZOCYUQKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-11-4-3-5-12(2)15(11)24-19-25-16-17(21-10-22-18(16)28-19)23-13-6-8-14(9-7-13)29(20,26)27/h3-10H,1-2H3,(H,24,25)(H2,20,26,27)(H,21,22,23).
What are the key properties of 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide?
4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide has a molecular weight of 426.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24883259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).