6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine

C15H17F3N8S — CID 126814255

IUPAC6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCN(Cc4nnnn4CC(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C15H17F3N8S/c1-10-6-11-13(19-9-20-14(11)27-10)25-4-2-24(3-5-25)7-12-21-22-23-26(12)8-15(16,17)18/h6,9H,2-5,7-8H2,1H3
InChIKeyXLAGNURGDUJXSO-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.87
Rot. Bonds4

About 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine

6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 126814255) has the molecular formula C15H17F3N8S and a molecular weight of 398.42 g/mol. Its IUPAC name is 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID126814255
Molecular FormulaC15H17F3N8S
Molecular Weight398.42 g/mol
Exact Mass398.12
IUPAC Name6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCN(Cc4nnnn4CC(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C15H17F3N8S/c1-10-6-11-13(19-9-20-14(11)27-10)25-4-2-24(3-5-25)7-12-21-22-23-26(12)8-15(16,17)18/h6,9H,2-5,7-8H2,1H3
InChIKeyXLAGNURGDUJXSO-UHFFFAOYSA-N
XLogP1.87
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 126814255) is 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine is Cc1cc2c(N3CCN(Cc4nnnn4CC(F)(F)F)CC3)ncnc2s1.
What is the InChIKey of 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is XLAGNURGDUJXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N8S/c1-10-6-11-13(19-9-20-14(11)27-10)25-4-2-24(3-5-25)7-12-21-22-23-26(12)8-15(16,17)18/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 398.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 126814255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).