4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C18H24F3N5S — CID 90453140

IUPAC4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCN1CCC(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)CC1
InChIInChI=1S/C18H24F3N5S/c1-24-4-2-13(3-5-24)25-6-8-26(9-7-25)16-15-10-14(11-18(19,20)21)27-17(15)23-12-22-16/h10,12-13H,2-9,11H2,1H3
InChIKeyXLXMVQNLFLFRJR-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.01
Rot. Bonds3

About 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 90453140) has the molecular formula C18H24F3N5S and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID90453140
Molecular FormulaC18H24F3N5S
Molecular Weight399.49 g/mol
Exact Mass399.17
IUPAC Name4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCN1CCC(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)CC1
InChIInChI=1S/C18H24F3N5S/c1-24-4-2-13(3-5-24)25-6-8-26(9-7-25)16-15-10-14(11-18(19,20)21)27-17(15)23-12-22-16/h10,12-13H,2-9,11H2,1H3
InChIKeyXLXMVQNLFLFRJR-UHFFFAOYSA-N
XLogP3.01
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 90453140) is 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CN1CCC(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)CC1.
What is the InChIKey of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is XLXMVQNLFLFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5S/c1-24-4-2-13(3-5-24)25-6-8-26(9-7-25)16-15-10-14(11-18(19,20)21)27-17(15)23-12-22-16/h10,12-13H,2-9,11H2,1H3.
What are the key properties of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 399.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 90453140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).