3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol

C23H27F3N4O2S — CID 86296501

IUPAC3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESOCC(O)CN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27F3N4O2S/c24-23(25,26)11-19-10-20-21(27-15-28-22(20)33-19)30(13-18(32)14-31)17-6-8-29(9-7-17)12-16-4-2-1-3-5-16/h1-5,10,15,17-18,31-32H,6-9,11-14H2
InChIKeyPGRWAQKNWLTNBZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.62
Rot. Bonds8

About 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol

3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 86296501) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID86296501
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESOCC(O)CN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27F3N4O2S/c24-23(25,26)11-19-10-20-21(27-15-28-22(20)33-19)30(13-18(32)14-31)17-6-8-29(9-7-17)12-16-4-2-1-3-5-16/h1-5,10,15,17-18,31-32H,6-9,11-14H2
InChIKeyPGRWAQKNWLTNBZ-UHFFFAOYSA-N
XLogP3.62
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol (CID 86296501) is 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol is OCC(O)CN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is PGRWAQKNWLTNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c24-23(25,26)11-19-10-20-21(27-15-28-22(20)33-19)30(13-18(32)14-31)17-6-8-29(9-7-17)12-16-4-2-1-3-5-16/h1-5,10,15,17-18,31-32H,6-9,11-14H2.
What are the key properties of 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol?
3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 480.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 86296501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).