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

C24H26F6N4O4S — CID 53464183

IUPAC5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(c2ncnc3scc(-c4cccc(C)c4C)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4S.2C2HF3O2/c1-4-23-8-10-24(11-9-23)19-18-17(12-25-20(18)22-13-21-19)16-7-5-6-14(2)15(16)3;2*3-2(4,5)1(6)7/h5-7,12-13H,4,8-11H2,1-3H3;2*(H,6,7)
InChIKeyPVLAMSPKYKDORX-UHFFFAOYSA-N
MW580.55 g/mol
LogP5.38
Rot. Bonds3

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

5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53464183) has the molecular formula C24H26F6N4O4S and a molecular weight of 580.55 g/mol. Its IUPAC name is 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53464183
Molecular FormulaC24H26F6N4O4S
Molecular Weight580.55 g/mol
Exact Mass580.16
IUPAC Name5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(c2ncnc3scc(-c4cccc(C)c4C)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4S.2C2HF3O2/c1-4-23-8-10-24(11-9-23)19-18-17(12-25-20(18)22-13-21-19)16-7-5-6-14(2)15(16)3;2*3-2(4,5)1(6)7/h5-7,12-13H,4,8-11H2,1-3H3;2*(H,6,7)
InChIKeyPVLAMSPKYKDORX-UHFFFAOYSA-N
XLogP5.38
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 53464183) is 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(c2ncnc3scc(-c4cccc(C)c4C)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PVLAMSPKYKDORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S.2C2HF3O2/c1-4-23-8-10-24(11-9-23)19-18-17(12-25-20(18)22-13-21-19)16-7-5-6-14(2)15(16)3;2*3-2(4,5)1(6)7/h5-7,12-13H,4,8-11H2,1-3H3;2*(H,6,7).
What are the key properties of 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.55 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53464183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).