4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

C25H26N4OS — CID 24671647

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c23)cc1
InChIInChI=1S/C25H26N4OS/c1-17-5-4-6-22(18(17)2)28-11-13-29(14-12-28)24-23-21(15-31-25(23)27-16-26-24)19-7-9-20(30-3)10-8-19/h4-10,15-16H,11-14H2,1-3H3
InChIKeyWYFAOYQYPVWOOU-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.31
Rot. Bonds4

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (PubChem CID 24671647) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
PubChem CID24671647
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c23)cc1
InChIInChI=1S/C25H26N4OS/c1-17-5-4-6-22(18(17)2)28-11-13-29(14-12-28)24-23-21(15-31-25(23)27-16-26-24)19-7-9-20(30-3)10-8-19/h4-10,15-16H,11-14H2,1-3H3
InChIKeyWYFAOYQYPVWOOU-UHFFFAOYSA-N
XLogP5.31
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (CID 24671647) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c23)cc1.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is WYFAOYQYPVWOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-17-5-4-6-22(18(17)2)28-11-13-29(14-12-28)24-23-21(15-31-25(23)27-16-26-24)19-7-9-20(30-3)10-8-19/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 430.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 24671647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).