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

C21H22F4N4S — CID 155536566

IUPACN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C21H22F4N4S/c22-16-3-1-15(2-4-16)12-29-7-5-14(6-8-29)11-26-19-18-9-17(10-21(23,24)25)30-20(18)28-13-27-19/h1-4,9,13-14H,5-8,10-12H2,(H,26,27,28)
InChIKeyZCRKUNBGPZGHMW-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.26
Rot. Bonds6

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

N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 155536566) has the molecular formula C21H22F4N4S and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID155536566
Molecular FormulaC21H22F4N4S
Molecular Weight438.49 g/mol
Exact Mass438.15
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C21H22F4N4S/c22-16-3-1-15(2-4-16)12-29-7-5-14(6-8-29)11-26-19-18-9-17(10-21(23,24)25)30-20(18)28-13-27-19/h1-4,9,13-14H,5-8,10-12H2,(H,26,27,28)
InChIKeyZCRKUNBGPZGHMW-UHFFFAOYSA-N
XLogP5.26
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.26
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]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 155536566) is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-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]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Fc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZCRKUNBGPZGHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4S/c22-16-3-1-15(2-4-16)12-29-7-5-14(6-8-29)11-26-19-18-9-17(10-21(23,24)25)30-20(18)28-13-27-19/h1-4,9,13-14H,5-8,10-12H2,(H,26,27,28).
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 438.49 g/mol, XLogP of 5.26, 6 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]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155536566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).