5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C21H20ClF6N5O4S — CID 53464159

IUPAC5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(c2ncnc3scc(-c4ccc(Cl)nc4)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClN5S.2C2HF3O2/c1-2-22-5-7-23(8-6-22)16-15-13(10-24-17(15)21-11-20-16)12-3-4-14(18)19-9-12;2*3-2(4,5)1(6)7/h3-4,9-11H,2,5-8H2,1H3;2*(H,6,7)
InChIKeyOIKLTLATWVUTQT-UHFFFAOYSA-N
MW587.93 g/mol
LogP4.82
Rot. Bonds3

About 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53464159) has the molecular formula C21H20ClF6N5O4S and a molecular weight of 587.93 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53464159
Molecular FormulaC21H20ClF6N5O4S
Molecular Weight587.93 g/mol
Exact Mass587.08
IUPAC Name5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(c2ncnc3scc(-c4ccc(Cl)nc4)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClN5S.2C2HF3O2/c1-2-22-5-7-23(8-6-22)16-15-13(10-24-17(15)21-11-20-16)12-3-4-14(18)19-9-12;2*3-2(4,5)1(6)7/h3-4,9-11H,2,5-8H2,1H3;2*(H,6,7)
InChIKeyOIKLTLATWVUTQT-UHFFFAOYSA-N
XLogP4.82
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.93
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53464171
5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53239860
4-(4-ethylpiperazin-1-yl)-5-(1-methylindazol-6-yl)thieno[2,3-d]pyrimidine
CID 53464232
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 16553301
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 23736071
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 29196418
5-(4-chlorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1325173

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 53464159) is 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(c2ncnc3scc(-c4ccc(Cl)nc4)c23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OIKLTLATWVUTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S.2C2HF3O2/c1-2-22-5-7-23(8-6-22)16-15-13(10-24-17(15)21-11-20-16)12-3-4-14(18)19-9-12;2*3-2(4,5)1(6)7/h3-4,9-11H,2,5-8H2,1H3;2*(H,6,7).
What are the key properties of 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.93 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53464159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).