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

C21H18F3N5O2S2 — CID 24882830

IUPAC2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1nc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)c2nc(Nc3c(C)cccc3C)sc2n1
InChIInChI=1S/C21H18F3N5O2S2/c1-11-5-4-6-12(2)16(11)28-20-29-17-18(25-13(3)26-19(17)32-20)27-14-7-9-15(10-8-14)33(30,31)21(22,23)24/h4-10H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyZBPORSCKRLRVPA-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.79
Rot. Bonds5

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

2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 24882830) has the molecular formula C21H18F3N5O2S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID24882830
Molecular FormulaC21H18F3N5O2S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1nc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)c2nc(Nc3c(C)cccc3C)sc2n1
InChIInChI=1S/C21H18F3N5O2S2/c1-11-5-4-6-12(2)16(11)28-20-29-17-18(25-13(3)26-19(17)32-20)27-14-7-9-15(10-8-14)33(30,31)21(22,23)24/h4-10H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyZBPORSCKRLRVPA-UHFFFAOYSA-N
XLogP5.79
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 24882830) is 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1nc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)c2nc(Nc3c(C)cccc3C)sc2n1.
What is the InChIKey of 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is ZBPORSCKRLRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S2/c1-11-5-4-6-12(2)16(11)28-20-29-17-18(25-13(3)26-19(17)32-20)27-14-7-9-15(10-8-14)33(30,31)21(22,23)24/h4-10H,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 493.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dimethylphenyl)-5-methyl-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 24882830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).