1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol

C20H21F3N4OS — CID 90405633

IUPAC1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESOC1CN(Cc2ccccc2)CCC1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)
InChIKeyJQXCZXYZCULNQO-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.84
Rot. Bonds5

About 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol

1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 90405633) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID90405633
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESOC1CN(Cc2ccccc2)CCC1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)
InChIKeyJQXCZXYZCULNQO-UHFFFAOYSA-N
XLogP3.84
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 90405633) is 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol.
What is the SMILES notation for 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol is OC1CN(Cc2ccccc2)CCC1Nc1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is JQXCZXYZCULNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26).
What are the key properties of 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 422.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 90405633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).