N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C21H23F3N4S — CID 155565870

IUPACN-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(CCc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C21H23F3N4S/c22-21(23,24)13-17-12-18-19(25-14-26-20(18)29-17)27-16-7-10-28(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,25,26,27)
InChIKeyXTAQWCOHYDZIFD-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.92
Rot. Bonds6

About N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 155565870) has the molecular formula C21H23F3N4S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID155565870
Molecular FormulaC21H23F3N4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC NameN-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(CCc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C21H23F3N4S/c22-21(23,24)13-17-12-18-19(25-14-26-20(18)29-17)27-16-7-10-28(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,25,26,27)
InChIKeyXTAQWCOHYDZIFD-UHFFFAOYSA-N
XLogP4.92
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 155565870) is N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NC3CCN(CCc4ccccc4)CC3)ncnc2s1.
What is the InChIKey of N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XTAQWCOHYDZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4S/c22-21(23,24)13-17-12-18-19(25-14-26-20(18)29-17)27-16-7-10-28(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,25,26,27).
What are the key properties of N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 420.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-phenylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155565870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).