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

C21H23F3N4OS — CID 130395593

IUPACN-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C21H23F3N4OS/c1-29-16-4-2-14(3-5-16)12-28-8-6-15(7-9-28)27-19-18-10-17(11-21(22,23)24)30-20(18)26-13-25-19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,25,26,27)
InChIKeyNJYSIUZZZYJDMM-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.88
Rot. Bonds6

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

N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 130395593) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID130395593
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C21H23F3N4OS/c1-29-16-4-2-14(3-5-16)12-28-8-6-15(7-9-28)27-19-18-10-17(11-21(22,23)24)30-20(18)26-13-25-19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,25,26,27)
InChIKeyNJYSIUZZZYJDMM-UHFFFAOYSA-N
XLogP4.88
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
2-[[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 1946404
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
N-[(2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2443590
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
N-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 5157219
N-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 16370450
4-[4-(3-Fluoro-4-methoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3801413

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 130395593) is N-[1-[(4-methoxyphenyl)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-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NJYSIUZZZYJDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c1-29-16-4-2-14(3-5-16)12-28-8-6-15(7-9-28)27-19-18-10-17(11-21(22,23)24)30-20(18)26-13-25-19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,25,26,27).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 436.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130395593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).