5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C24H26F6N4O6S — CID 53464171

IUPAC5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(c2ncnc3scc(-c4cc(OC)ccc4OC)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2S.2C2HF3O2/c1-4-23-7-9-24(10-8-23)19-18-16(12-27-20(18)22-13-21-19)15-11-14(25-2)5-6-17(15)26-3;2*3-2(4,5)1(6)7/h5-6,11-13H,4,7-10H2,1-3H3;2*(H,6,7)
InChIKeyWAKPUEODYJPWKD-UHFFFAOYSA-N
MW612.55 g/mol
LogP4.78
Rot. Bonds5

About 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53464171) has the molecular formula C24H26F6N4O6S and a molecular weight of 612.55 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53464171
Molecular FormulaC24H26F6N4O6S
Molecular Weight612.55 g/mol
Exact Mass612.15
IUPAC Name5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(c2ncnc3scc(-c4cc(OC)ccc4OC)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2S.2C2HF3O2/c1-4-23-7-9-24(10-8-23)19-18-16(12-27-20(18)22-13-21-19)15-11-14(25-2)5-6-17(15)26-3;2*3-2(4,5)1(6)7/h5-6,11-13H,4,7-10H2,1-3H3;2*(H,6,7)
InChIKeyWAKPUEODYJPWKD-UHFFFAOYSA-N
XLogP4.78
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53464183
5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53464159
N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344786
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53239860
1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2457611
4-(4-ethylpiperazin-1-yl)-5-(1-methylindazol-6-yl)thieno[2,3-d]pyrimidine
CID 53464232
5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
CID 17441653
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344881
4-(4-ethylpiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20956833
(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 2509845
5-(4-methoxyphenyl)-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)thieno[2,3-d]pyrimidine
CID 8894309

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 53464171) is 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(c2ncnc3scc(-c4cc(OC)ccc4OC)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WAKPUEODYJPWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.2C2HF3O2/c1-4-23-7-9-24(10-8-23)19-18-16(12-27-20(18)22-13-21-19)15-11-14(25-2)5-6-17(15)26-3;2*3-2(4,5)1(6)7/h5-6,11-13H,4,7-10H2,1-3H3;2*(H,6,7).
What are the key properties of 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 612.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53464171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).