2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol

C15H15F3N6OS2 — CID 90453099

IUPAC2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
SMILESCc1nnc(N2CCN(c3ncnc4sc(C(O)C(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H15F3N6OS2/c1-8-21-22-14(26-8)24-4-2-23(3-5-24)12-9-6-10(11(25)15(16,17)18)27-13(9)20-7-19-12/h6-7,11,25H,2-5H2,1H3
InChIKeyHWLPSYMEQVSVAU-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.77
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol

2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol (PubChem CID 90453099) has the molecular formula C15H15F3N6OS2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
PubChem CID90453099
Molecular FormulaC15H15F3N6OS2
Molecular Weight416.45 g/mol
Exact Mass416.07
IUPAC Name2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
SMILESCc1nnc(N2CCN(c3ncnc4sc(C(O)C(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H15F3N6OS2/c1-8-21-22-14(26-8)24-4-2-23(3-5-24)12-9-6-10(11(25)15(16,17)18)27-13(9)20-7-19-12/h6-7,11,25H,2-5H2,1H3
InChIKeyHWLPSYMEQVSVAU-UHFFFAOYSA-N
XLogP2.77
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol (CID 90453099) is 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol is Cc1nnc(N2CCN(c3ncnc4sc(C(O)C(F)(F)F)cc34)CC2)s1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
The InChIKey is HWLPSYMEQVSVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6OS2/c1-8-21-22-14(26-8)24-4-2-23(3-5-24)12-9-6-10(11(25)15(16,17)18)27-13(9)20-7-19-12/h6-7,11,25H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol has a molecular weight of 416.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 90453099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).