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

C22H25F3N4OS — CID 86296500

IUPAC2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25F3N4OS/c23-22(24,25)13-18-12-19-20(26-15-27-21(19)31-18)29(10-11-30)17-6-8-28(9-7-17)14-16-4-2-1-3-5-16/h1-5,12,15,17,30H,6-11,13-14H2
InChIKeyNHEVRANTQNTCJA-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.26
Rot. Bonds7

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

2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 86296500) has the molecular formula C22H25F3N4OS and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
PubChem CID86296500
Molecular FormulaC22H25F3N4OS
Molecular Weight450.53 g/mol
Exact Mass450.17
IUPAC Name2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25F3N4OS/c23-22(24,25)13-18-12-19-20(26-15-27-21(19)31-18)29(10-11-30)17-6-8-28(9-7-17)14-16-4-2-1-3-5-16/h1-5,12,15,17,30H,6-11,13-14H2
InChIKeyNHEVRANTQNTCJA-UHFFFAOYSA-N
XLogP4.26
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol (CID 86296500) is 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol is OCCN(c1ncnc2sc(CC(F)(F)F)cc12)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is NHEVRANTQNTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4OS/c23-22(24,25)13-18-12-19-20(26-15-27-21(19)31-18)29(10-11-30)17-6-8-28(9-7-17)14-16-4-2-1-3-5-16/h1-5,12,15,17,30H,6-11,13-14H2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol?
2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 450.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 86296500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).