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

C19H14F3N5S2 — CID 44569602

IUPAC2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCSc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIInChI=1S/C19H14F3N5S2/c1-28-14-5-3-2-4-13(14)26-18-27-15-16(23-10-24-17(15)29-18)25-12-8-6-11(7-9-12)19(20,21)22/h2-10H,1H3,(H,26,27)(H,23,24,25)
InChIKeyIJRDNWKEZCJDEJ-UHFFFAOYSA-N
MW433.48 g/mol
LogP6.31
Rot. Bonds5

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

2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 44569602) has the molecular formula C19H14F3N5S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID44569602
Molecular FormulaC19H14F3N5S2
Molecular Weight433.48 g/mol
Exact Mass433.06
IUPAC Name2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCSc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIInChI=1S/C19H14F3N5S2/c1-28-14-5-3-2-4-13(14)26-18-27-15-16(23-10-24-17(15)29-18)25-12-8-6-11(7-9-12)19(20,21)22/h2-10H,1H3,(H,26,27)(H,23,24,25)
InChIKeyIJRDNWKEZCJDEJ-UHFFFAOYSA-N
XLogP6.31
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 44569602) is 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is CSc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1.
What is the InChIKey of 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is IJRDNWKEZCJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5S2/c1-28-14-5-3-2-4-13(14)26-18-27-15-16(23-10-24-17(15)29-18)25-12-8-6-11(7-9-12)19(20,21)22/h2-10H,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 433.48 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylsulfanylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 44569602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).