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

C18H18F3N5S — CID 87596619

IUPAC5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESNc1nc2c(Nc3ccc(C(F)(F)F)cc3)nc(C3CCCCC3)nc2s1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)11-6-8-12(9-7-11)23-15-13-16(27-17(22)24-13)26-14(25-15)10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,22,24)(H,23,25,26)
InChIKeyGUKPKQNYGIHZCC-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.48
Rot. Bonds3

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

5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 87596619) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID87596619
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESNc1nc2c(Nc3ccc(C(F)(F)F)cc3)nc(C3CCCCC3)nc2s1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)11-6-8-12(9-7-11)23-15-13-16(27-17(22)24-13)26-14(25-15)10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,22,24)(H,23,25,26)
InChIKeyGUKPKQNYGIHZCC-UHFFFAOYSA-N
XLogP5.48
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 87596619) is 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)nc(C3CCCCC3)nc2s1.
What is the InChIKey of 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is GUKPKQNYGIHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c19-18(20,21)11-6-8-12(9-7-11)23-15-13-16(27-17(22)24-13)26-14(25-15)10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,22,24)(H,23,25,26).
What are the key properties of 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 393.44 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 87596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).