4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

C64H64F2N12O5S3 — CID 163492001

IUPAC4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCC(F)(F)c1cccc(N2CCN(c3ncnc4sccc34)CC2)c1.COc1ccc(-c2csc3nc(C)nc(N(C)Cc4ccco4)c23)cc1OC.Cc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1
InChIInChI=1S/C25H25N5O2S.C21H21N3O3S.C18H18F2N4S/c1-16-21(17-7-3-2-4-8-17)22-24(27-15-20(32)30-13-10-18(31)11-14-30)28-23(29-25(22)33-16)19-9-5-6-12-26-19;1-13-22-20(24(2)11-15-6-5-9-27-15)19-16(12-28-21(19)23-13)14-7-8-17(25-3)18(10-14)26-4;1-18(19,20)13-3-2-4-14(11-13)23-6-8-24(9-7-23)16-15-5-10-25-17(15)22-12-21-16/h2-9,12,18,31H,10-11,13-15H2,1H3,(H,27,28,29);5-10,12H,11H2,1-4H3;2-5,10-12H,6-9H2,1H3
InChIKeyCNLAATPTQFZKBH-UHFFFAOYSA-N
MW1215.49 g/mol
LogP13.17
Rot. Bonds14

About 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (PubChem CID 163492001) has the molecular formula C64H64F2N12O5S3 and a molecular weight of 1215.49 g/mol. Its IUPAC name is 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
PubChem CID163492001
Molecular FormulaC64H64F2N12O5S3
Molecular Weight1215.49 g/mol
Exact Mass1214.43
IUPAC Name4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCC(F)(F)c1cccc(N2CCN(c3ncnc4sccc34)CC2)c1.COc1ccc(-c2csc3nc(C)nc(N(C)Cc4ccco4)c23)cc1OC.Cc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1
InChIInChI=1S/C25H25N5O2S.C21H21N3O3S.C18H18F2N4S/c1-16-21(17-7-3-2-4-8-17)22-24(27-15-20(32)30-13-10-18(31)11-14-30)28-23(29-25(22)33-16)19-9-5-6-12-26-19;1-13-22-20(24(2)11-15-6-5-9-27-15)19-16(12-28-21(19)23-13)14-7-8-17(25-3)18(10-14)26-4;1-18(19,20)13-3-2-4-14(11-13)23-6-8-24(9-7-23)16-15-5-10-25-17(15)22-12-21-16/h2-9,12,18,31H,10-11,13-15H2,1H3,(H,27,28,29);5-10,12H,11H2,1-4H3;2-5,10-12H,6-9H2,1H3
InChIKeyCNLAATPTQFZKBH-UHFFFAOYSA-N
XLogP13.17
TPSA184.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.49
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone with MolForge

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Related Compounds

4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone;N-methyl-2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide;N-(2-morpholin-4-ylethyl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;4-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 158801692
5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone;N-methyl-2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide;4-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 159069504
5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone;N-methyl-2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide;N-(2-morpholin-4-ylethyl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;4-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 159741906
4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone;N-(1-methoxypropan-2-yl)-6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;N-methyl-2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide;3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol;N-(2-morpholin-4-ylethyl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;4-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;2-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]ethanol;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 159832705
N,N-diethyl-3-(trifluoromethyl)aniline;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone;N-methyl-2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide;4-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;thieno[2,3-d]pyrimidin-4-amine
CID 159856992
2-[5-(3,4-Dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
CID 146424638
4-amino-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid;3-bromo-2-methyl-6-pyridin-2-ylthieno[3,2-c]pyridin-4-amine;5-bromo-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone;methyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate;methyl 4-amino-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
CID 158477527
[4-Amino-2-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanol;[4-amino-2-(2-methyl-4-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]-pyridin-2-ylmethanol;2-(5-cyclopropylfuran-2-yl)-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;2-(5-cyclopropylfuran-2-yl)-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;6-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-4-amine;2-(6-methyl-2-pyridinyl)-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 161046541
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide;N-[2-(2-methoxypyrimidin-4-yl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide;4-morpholin-4-yl-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide;4-morpholin-4-yl-N-[2-(2-oxo-1H-pyrimidin-6-yl)ethyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 161294735

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The IUPAC name of 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (CID 163492001) is 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.
What is the SMILES notation for 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The canonical SMILES for 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is CC(F)(F)c1cccc(N2CCN(c3ncnc4sccc34)CC2)c1.COc1ccc(-c2csc3nc(C)nc(N(C)Cc4ccco4)c23)cc1OC.Cc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1.
What is the InChIKey of 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The InChIKey is CNLAATPTQFZKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S.C21H21N3O3S.C18H18F2N4S/c1-16-21(17-7-3-2-4-8-17)22-24(27-15-20(32)30-13-10-18(31)11-14-30)28-23(29-25(22)33-16)19-9-5-6-12-26-19;1-13-22-20(24(2)11-15-6-5-9-27-15)19-16(12-28-21(19)23-13)14-7-8-17(25-3)18(10-14)26-4;1-18(19,20)13-3-2-4-14(11-13)23-6-8-24(9-7-23)16-15-5-10-25-17(15)22-12-21-16/h2-9,12,18,31H,10-11,13-15H2,1H3,(H,27,28,29);5-10,12H,11H2,1-4H3;2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone has a molecular weight of 1215.49 g/mol, XLogP of 13.17, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine;5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine;1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is sourced from PubChem (CID 163492001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).