9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine

C15H14F3N7S — CID 69254233

IUPAC9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine
SMILESCSc1nccc(-n2cnc3c(N4CCCC4)nc(C(F)(F)F)nc32)n1
InChIInChI=1S/C15H14F3N7S/c1-26-14-19-5-4-9(21-14)25-8-20-10-11(24-6-2-3-7-24)22-13(15(16,17)18)23-12(10)25/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHBDJJMOYAXUKKH-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.95
Rot. Bonds3

About 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine

9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine (PubChem CID 69254233) has the molecular formula C15H14F3N7S and a molecular weight of 381.39 g/mol. Its IUPAC name is 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine.

Molecular Properties

Compound Name9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine
PubChem CID69254233
Molecular FormulaC15H14F3N7S
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Name9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine
SMILESCSc1nccc(-n2cnc3c(N4CCCC4)nc(C(F)(F)F)nc32)n1
InChIInChI=1S/C15H14F3N7S/c1-26-14-19-5-4-9(21-14)25-8-20-10-11(24-6-2-3-7-24)22-13(15(16,17)18)23-12(10)25/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHBDJJMOYAXUKKH-UHFFFAOYSA-N
XLogP2.95
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine?
The IUPAC name of 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine (CID 69254233) is 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine.
What is the SMILES notation for 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine?
The canonical SMILES for 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine is CSc1nccc(-n2cnc3c(N4CCCC4)nc(C(F)(F)F)nc32)n1.
What is the InChIKey of 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine?
The InChIKey is HBDJJMOYAXUKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7S/c1-26-14-19-5-4-9(21-14)25-8-20-10-11(24-6-2-3-7-24)22-13(15(16,17)18)23-12(10)25/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine?
9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine has a molecular weight of 381.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylsulfanylpyrimidin-4-yl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)purine is sourced from PubChem (CID 69254233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).