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

C20H20F4N4S — CID 155565561

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C20H20F4N4S/c21-14-3-1-13(2-4-14)11-28-7-5-15(6-8-28)27-18-17-9-16(10-20(22,23)24)29-19(17)26-12-25-18/h1-4,9,12,15H,5-8,10-11H2,(H,25,26,27)
InChIKeyODEGEYDLYULOHB-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.01
Rot. Bonds5

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

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 155565561) has the molecular formula C20H20F4N4S and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID155565561
Molecular FormulaC20H20F4N4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C20H20F4N4S/c21-14-3-1-13(2-4-14)11-28-7-5-15(6-8-28)27-18-17-9-16(10-20(22,23)24)29-19(17)26-12-25-18/h1-4,9,12,15H,5-8,10-11H2,(H,25,26,27)
InChIKeyODEGEYDLYULOHB-UHFFFAOYSA-N
XLogP5.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 155565561) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Fc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ODEGEYDLYULOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4S/c21-14-3-1-13(2-4-14)11-28-7-5-15(6-8-28)27-18-17-9-16(10-20(22,23)24)29-19(17)26-12-25-18/h1-4,9,12,15H,5-8,10-11H2,(H,25,26,27).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 424.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155565561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).