5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C26H23F6N5O4S — CID 53239860

IUPAC5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(-c2csc3ncnc(N4CCN(c5ccncc5)CC4)c23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5S.2C2HF3O2/c1-16-2-4-17(5-3-16)19-14-28-22-20(19)21(24-15-25-22)27-12-10-26(11-13-27)18-6-8-23-9-7-18;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3;2*(H,6,7)
InChIKeyRAAUWHLWXMJJTG-UHFFFAOYSA-N
MW615.56 g/mol
LogP5.65
Rot. Bonds3

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

5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53239860) has the molecular formula C26H23F6N5O4S and a molecular weight of 615.56 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53239860
Molecular FormulaC26H23F6N5O4S
Molecular Weight615.56 g/mol
Exact Mass615.14
IUPAC Name5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(-c2csc3ncnc(N4CCN(c5ccncc5)CC4)c23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5S.2C2HF3O2/c1-16-2-4-17(5-3-16)19-14-28-22-20(19)21(24-15-25-22)27-12-10-26(11-13-27)18-6-8-23-9-7-18;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3;2*(H,6,7)
InChIKeyRAAUWHLWXMJJTG-UHFFFAOYSA-N
XLogP5.65
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
5-(6-chloro-3-pyridinyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53464159
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 29196418
5-(2,3-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53464183
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
N-cyclohexyl-N-methyl-4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-sulfonamide
CID 46600118
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 16553198
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
5-(2,5-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53464171
4-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 1224171
(2S)-1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 9113223

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 53239860) is 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2csc3ncnc(N4CCN(c5ccncc5)CC4)c23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RAAUWHLWXMJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S.2C2HF3O2/c1-16-2-4-17(5-3-16)19-14-28-22-20(19)21(24-15-25-22)27-12-10-26(11-13-27)18-6-8-23-9-7-18;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3;2*(H,6,7).
What are the key properties of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.56 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53239860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).