piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol

C18H24F3N5OS — CID 147124961

IUPACpiperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol
SMILESOC(N1CCCCC1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C18H24F3N5OS/c19-18(20,21)11-13-10-14-15(22-12-23-16(14)28-13)24-6-8-26(9-7-24)17(27)25-4-2-1-3-5-25/h10,12,17,27H,1-9,11H2
InChIKeyBPCGCAGAKLIBJW-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.68
Rot. Bonds4

About piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol

piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol (PubChem CID 147124961) has the molecular formula C18H24F3N5OS and a molecular weight of 415.49 g/mol. Its IUPAC name is piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol.

Molecular Properties

Compound Namepiperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol
PubChem CID147124961
Molecular FormulaC18H24F3N5OS
Molecular Weight415.49 g/mol
Exact Mass415.17
IUPAC Namepiperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol
SMILESOC(N1CCCCC1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C18H24F3N5OS/c19-18(20,21)11-13-10-14-15(22-12-23-16(14)28-13)24-6-8-26(9-7-24)17(27)25-4-2-1-3-5-25/h10,12,17,27H,1-9,11H2
InChIKeyBPCGCAGAKLIBJW-UHFFFAOYSA-N
XLogP2.68
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
4-[(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158489153
(4R)-N-(2-methylpropyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine;(4S)-N-(2-methylpropyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 160673489
4-[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286022
2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 86295241
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
4-(azepan-1-yl)-6-ethylthieno[2,3-d]pyrimidine;hydrochloride
CID 2837431
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
N,3-dimethyl-2-[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]butanamide
CID 142375224
4-[5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364816
4-[(3aR,7aR)-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139323163

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol?
The IUPAC name of piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol (CID 147124961) is piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol.
What is the SMILES notation for piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol?
The canonical SMILES for piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol is OC(N1CCCCC1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol?
The InChIKey is BPCGCAGAKLIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5OS/c19-18(20,21)11-13-10-14-15(22-12-23-16(14)28-13)24-6-8-26(9-7-24)17(27)25-4-2-1-3-5-25/h10,12,17,27H,1-9,11H2.
What are the key properties of piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol?
piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol has a molecular weight of 415.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol is sourced from PubChem (CID 147124961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).