5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C20H19N5O2S2 — CID 87780439

IUPAC5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1-c1nc(Nc2ccc(S(C)(=O)=O)cc2)c2nc(N)sc2n1
InChIInChI=1S/C20H19N5O2S2/c1-11-5-4-6-12(2)15(11)17-24-18(16-19(25-17)28-20(21)23-16)22-13-7-9-14(10-8-13)29(3,26)27/h4-10H,1-3H3,(H2,21,23)(H,22,24,25)
InChIKeyHHCWGIUYPGGDIA-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.10
Rot. Bonds4

About 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 87780439) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID87780439
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1-c1nc(Nc2ccc(S(C)(=O)=O)cc2)c2nc(N)sc2n1
InChIInChI=1S/C20H19N5O2S2/c1-11-5-4-6-12(2)15(11)17-24-18(16-19(25-17)28-20(21)23-16)22-13-7-9-14(10-8-13)29(3,26)27/h4-10H,1-3H3,(H2,21,23)(H,22,24,25)
InChIKeyHHCWGIUYPGGDIA-UHFFFAOYSA-N
XLogP4.10
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 87780439) is 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1cccc(C)c1-c1nc(Nc2ccc(S(C)(=O)=O)cc2)c2nc(N)sc2n1.
What is the InChIKey of 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is HHCWGIUYPGGDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-11-5-4-6-12(2)15(11)17-24-18(16-19(25-17)28-20(21)23-16)22-13-7-9-14(10-8-13)29(3,26)27/h4-10H,1-3H3,(H2,21,23)(H,22,24,25).
What are the key properties of 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 425.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 87780439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).