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

C21H18F3N5O4S3 — CID 24883351

IUPAC2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(S(C)(=O)=O)cccc3S(C)(=O)=O)sc2n1
InChIInChI=1S/C21H18F3N5O4S3/c1-11-25-18(27-13-9-7-12(8-10-13)21(22,23)24)17-19(26-11)34-20(29-17)28-16-14(35(2,30)31)5-4-6-15(16)36(3,32)33/h4-10H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyUUSMOZLITKHPDN-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.71
Rot. Bonds6

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

2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 24883351) has the molecular formula C21H18F3N5O4S3 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID24883351
Molecular FormulaC21H18F3N5O4S3
Molecular Weight557.60 g/mol
Exact Mass557.05
IUPAC Name2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(S(C)(=O)=O)cccc3S(C)(=O)=O)sc2n1
InChIInChI=1S/C21H18F3N5O4S3/c1-11-25-18(27-13-9-7-12(8-10-13)21(22,23)24)17-19(26-11)34-20(29-17)28-16-14(35(2,30)31)5-4-6-15(16)36(3,32)33/h4-10H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyUUSMOZLITKHPDN-UHFFFAOYSA-N
XLogP4.71
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-(2,6-dichlorophenyl)-5-methyl-7-N-[5-(trifluoromethyl)-2-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883398
7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646409
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine
CID 24883353
methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 143604344
5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760
7-chloro-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 59646451
2-[(2,6-dichlorophenyl)methyl]-5-N-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 143821795
2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89302742
2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile
CID 42642252
4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
CID 80725954
4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
CID 24883259

Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 24883351) is 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(S(C)(=O)=O)cccc3S(C)(=O)=O)sc2n1.
What is the InChIKey of 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is UUSMOZLITKHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4S3/c1-11-25-18(27-13-9-7-12(8-10-13)21(22,23)24)17-19(26-11)34-20(29-17)28-16-14(35(2,30)31)5-4-6-15(16)36(3,32)33/h4-10H,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 557.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 24883351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).