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

C16H15F3N6S2 — CID 86297875

IUPAC6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)c1nnc(N2CCN(c3ncnc4sc(C5CC5)cc34)CC2)s1
InChIInChI=1S/C16H15F3N6S2/c17-16(18,19)14-22-23-15(27-14)25-5-3-24(4-6-25)12-10-7-11(9-1-2-9)26-13(10)21-8-20-12/h7-9H,1-6H2
InChIKeyPUVLVDNCMNYTSB-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.77
Rot. Bonds3

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

6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 86297875) has the molecular formula C16H15F3N6S2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID86297875
Molecular FormulaC16H15F3N6S2
Molecular Weight412.47 g/mol
Exact Mass412.08
IUPAC Name6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)c1nnc(N2CCN(c3ncnc4sc(C5CC5)cc34)CC2)s1
InChIInChI=1S/C16H15F3N6S2/c17-16(18,19)14-22-23-15(27-14)25-5-3-24(4-6-25)12-10-7-11(9-1-2-9)26-13(10)21-8-20-12/h7-9H,1-6H2
InChIKeyPUVLVDNCMNYTSB-UHFFFAOYSA-N
XLogP3.77
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.77
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-propylthieno[2,3-d]pyrimidine
CID 54765302
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-(Difluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297462
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
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
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propan-2-ylthieno[2,3-d]pyrimidine
CID 51001299
6-Butyl-4-(4-(5,5-dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)thieno[2,3-d]pyrimidine
CID 54765299

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 86297875) is 6-cyclopropyl-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-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is FC(F)(F)c1nnc(N2CCN(c3ncnc4sc(C5CC5)cc34)CC2)s1.
What is the InChIKey of 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is PUVLVDNCMNYTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6S2/c17-16(18,19)14-22-23-15(27-14)25-5-3-24(4-6-25)12-10-7-11(9-1-2-9)26-13(10)21-8-20-12/h7-9H,1-6H2.
What are the key properties of 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 412.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86297875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).