4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol

C19H25F3N4OS — CID 129301711

IUPAC4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol
SMILESOC1CCC(CN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)CC1
InChIInChI=1S/C19H25F3N4OS/c20-19(21,22)10-15-9-16-17(23-12-24-18(16)28-15)26-7-5-25(6-8-26)11-13-1-3-14(27)4-2-13/h9,12-14,27H,1-8,10-11H2
InChIKeyGXZHUTBPEXTHHU-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.47
Rot. Bonds4

About 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol

4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol (PubChem CID 129301711) has the molecular formula C19H25F3N4OS and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol
PubChem CID129301711
Molecular FormulaC19H25F3N4OS
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol
SMILESOC1CCC(CN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)CC1
InChIInChI=1S/C19H25F3N4OS/c20-19(21,22)10-15-9-16-17(23-12-24-18(16)28-15)26-7-5-25(6-8-26)11-13-1-3-14(27)4-2-13/h9,12-14,27H,1-8,10-11H2
InChIKeyGXZHUTBPEXTHHU-UHFFFAOYSA-N
XLogP3.47
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol (CID 129301711) is 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol is OC1CCC(CN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)CC1.
What is the InChIKey of 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol?
The InChIKey is GXZHUTBPEXTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4OS/c20-19(21,22)10-15-9-16-17(23-12-24-18(16)28-15)26-7-5-25(6-8-26)11-13-1-3-14(27)4-2-13/h9,12-14,27H,1-8,10-11H2.
What are the key properties of 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol?
4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol has a molecular weight of 414.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 129301711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).