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

C15H12F6N6S2 — CID 86297465

IUPAC6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIInChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2
InChIKeyMNFNLHWFXSXVRM-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.99
Rot. Bonds3

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

6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 86297465) has the molecular formula C15H12F6N6S2 and a molecular weight of 454.43 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID86297465
Molecular FormulaC15H12F6N6S2
Molecular Weight454.43 g/mol
Exact Mass454.05
IUPAC Name6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIInChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2
InChIKeyMNFNLHWFXSXVRM-UHFFFAOYSA-N
XLogP3.99
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 72201086
4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine
CID 54765302
4-{4-[5-(Difluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297462
4-[4-(5-Methyl-1,3,4-Thiadiazol-2-Yl)piperazin-1-Yl]-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 90453086
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(Pentafluoroethyl)thieno[2,3-D]pyrimidine
CID 90453135
CID 58334279
CID 58334279
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(2-Fluoroethyl)thieno[2,3-D]pyrimidine
CID 91864570
6-(2,2-Difluoroethyl)-4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]thieno[2,3-D]pyrimidine
CID 122189305
4-{4-[5-(Fluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297674
5-(6-Ethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
CID 2807642
3-{Thieno[2,3-d]pyrimidin-4-ylsulfanyl}-[1,2,4]triazolo[4,3-a]pyridine
CID 9110636
MI-3 (Menin-MLL Inhibitor)
CID 51001299

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 86297465) is 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1.
What is the InChIKey of 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is MNFNLHWFXSXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2.
What are the key properties of 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 454.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86297465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).