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

C18H11ClF3N5O2S2 — CID 87780941

IUPAC5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESNc1nc2c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)nc(-c3ccccc3Cl)nc2s1
InChIInChI=1S/C18H11ClF3N5O2S2/c19-12-4-2-1-3-11(12)14-26-15(13-16(27-14)30-17(23)25-13)24-9-5-7-10(8-6-9)31(28,29)18(20,21)22/h1-8H,(H2,23,25)(H,24,26,27)
InChIKeyWXPIBCNCXYJEET-UHFFFAOYSA-N
MW485.90 g/mol
LogP5.03
Rot. Bonds4

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

5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 87780941) has the molecular formula C18H11ClF3N5O2S2 and a molecular weight of 485.90 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID87780941
Molecular FormulaC18H11ClF3N5O2S2
Molecular Weight485.90 g/mol
Exact Mass485.00
IUPAC Name5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESNc1nc2c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)nc(-c3ccccc3Cl)nc2s1
InChIInChI=1S/C18H11ClF3N5O2S2/c19-12-4-2-1-3-11(12)14-26-15(13-16(27-14)30-17(23)25-13)24-9-5-7-10(8-6-9)31(28,29)18(20,21)22/h1-8H,(H2,23,25)(H,24,26,27)
InChIKeyWXPIBCNCXYJEET-UHFFFAOYSA-N
XLogP5.03
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760
5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780439
3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 58949662
methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 143604344
7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
CID 143604327
5-[4-(trifluoromethylsulfonyl)anilino]-1H-pyrazole-4-carboxamide
CID 89473446
5-chloro-N-[4-(trifluoromethylsulfonyl)phenyl]thiophene-2-sulfonamide
CID 166200870
2-(2-chlorophenyl)pyrimidine-4,6-diamine
CID 83868891
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-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 44569894
2-[4-[[2-(2-chlorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 137152129
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 87780941) is 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Nc1nc2c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)nc(-c3ccccc3Cl)nc2s1.
What is the InChIKey of 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is WXPIBCNCXYJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O2S2/c19-12-4-2-1-3-11(12)14-26-15(13-16(27-14)30-17(23)25-13)24-9-5-7-10(8-6-9)31(28,29)18(20,21)22/h1-8H,(H2,23,25)(H,24,26,27).
What are the key properties of 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 485.90 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 87780941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).