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

C23H27F3N4OS — CID 86296499

IUPAC3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27F3N4OS/c24-23(25,26)14-19-13-20-21(27-16-28-22(20)32-19)30(9-4-12-31)18-7-10-29(11-8-18)15-17-5-2-1-3-6-17/h1-3,5-6,13,16,18,31H,4,7-12,14-15H2
InChIKeyQILXELRMAMNQIV-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.65
Rot. Bonds8

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

3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 86296499) has the molecular formula C23H27F3N4OS and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID86296499
Molecular FormulaC23H27F3N4OS
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27F3N4OS/c24-23(25,26)14-19-13-20-21(27-16-28-22(20)32-19)30(9-4-12-31)18-7-10-29(11-8-18)15-17-5-2-1-3-6-17/h1-3,5-6,13,16,18,31H,4,7-12,14-15H2
InChIKeyQILXELRMAMNQIV-UHFFFAOYSA-N
XLogP4.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]propan-1-ol?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (CID 86296499) is 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is OCCCN(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]propan-1-ol?
The InChIKey is QILXELRMAMNQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4OS/c24-23(25,26)14-19-13-20-21(27-16-28-22(20)32-19)30(9-4-12-31)18-7-10-29(11-8-18)15-17-5-2-1-3-6-17/h1-3,5-6,13,16,18,31H,4,7-12,14-15H2.
What are the key properties of 3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 464.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]propan-1-ol is sourced from PubChem (CID 86296499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).