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

C21H23F3N4S — CID 90453299

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NCC3CCN(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C21H23F3N4S/c22-21(23,24)11-17-10-18-19(26-14-27-20(18)29-17)25-12-15-6-8-28(9-7-15)13-16-4-2-1-3-5-16/h1-5,10,14-15H,6-9,11-13H2,(H,25,26,27)
InChIKeyWOXHQCHYDTWCMH-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.12
Rot. Bonds6

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

N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90453299) has the molecular formula C21H23F3N4S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID90453299
Molecular FormulaC21H23F3N4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NCC3CCN(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C21H23F3N4S/c22-21(23,24)11-17-10-18-19(26-14-27-20(18)29-17)25-12-15-6-8-28(9-7-15)13-16-4-2-1-3-5-16/h1-5,10,14-15H,6-9,11-13H2,(H,25,26,27)
InChIKeyWOXHQCHYDTWCMH-UHFFFAOYSA-N
XLogP5.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 90453299) is N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NCC3CCN(Cc4ccccc4)CC3)ncnc2s1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WOXHQCHYDTWCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4S/c22-21(23,24)11-17-10-18-19(26-14-27-20(18)29-17)25-12-15-6-8-28(9-7-15)13-16-4-2-1-3-5-16/h1-5,10,14-15H,6-9,11-13H2,(H,25,26,27).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 420.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90453299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).