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

C12H13F3N4S — CID 163343513

IUPAC4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)CN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)7-18-2-4-19(5-3-18)10-9-1-6-20-11(9)17-8-16-10/h1,6,8H,2-5,7H2
InChIKeyDTFRKYCTBGGLKM-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.38
Rot. Bonds2

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

4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 163343513) has the molecular formula C12H13F3N4S and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID163343513
Molecular FormulaC12H13F3N4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)CN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)7-18-2-4-19(5-3-18)10-9-1-6-20-11(9)17-8-16-10/h1,6,8H,2-5,7H2
InChIKeyDTFRKYCTBGGLKM-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935
4-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133433651
4-thieno[2,3-d]pyrimidin-4-ylmorpholine
CID 2457329
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
4-[3-(trifluoromethyl)azetidin-1-yl]thieno[2,3-d]pyrimidine
CID 171994938
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
CID 157019262
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 26448675
(1R)-1-phenyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanol
CID 95318735
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
CID 9109446
4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
CID 78847139
4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 86921884
2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide
CID 63342372

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 163343513) is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is FC(F)(F)CN1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is DTFRKYCTBGGLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c13-12(14,15)7-18-2-4-19(5-3-18)10-9-1-6-20-11(9)17-8-16-10/h1,6,8H,2-5,7H2.
What are the key properties of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 302.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 163343513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).