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

C20H21F3N4OS — CID 90405634

IUPAC(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(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)/t16-,17-/m1/s1
InChIKeyJQXCZXYZCULNQO-IAGOWNOFSA-N
MW422.48 g/mol
LogP3.84
Rot. Bonds5

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

(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 90405634) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID90405634
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(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)/t16-,17-/m1/s1
InChIKeyJQXCZXYZCULNQO-IAGOWNOFSA-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 (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 90405634) is (3R,4R)-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 (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol is O[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is JQXCZXYZCULNQO-IAGOWNOFSA-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)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3R,4R)-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 (3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 90405634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).