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

C26H27N3S — CID 2243228

IUPAC4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1C
InChIInChI=1S/C26H27N3S/c1-18-8-9-22(14-19(18)2)23-16-30-26-24(23)25(27-17-28-26)29-12-10-21(11-13-29)15-20-6-4-3-5-7-20/h3-9,14,16-17,21H,10-13,15H2,1-2H3
InChIKeyCVXMHOMTGNXLSH-UHFFFAOYSA-N
MW413.59 g/mol
LogP6.43
Rot. Bonds4

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

4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 2243228) has the molecular formula C26H27N3S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
PubChem CID2243228
Molecular FormulaC26H27N3S
Molecular Weight413.59 g/mol
Exact Mass413.19
IUPAC Name4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1C
InChIInChI=1S/C26H27N3S/c1-18-8-9-22(14-19(18)2)23-16-30-26-24(23)25(27-17-28-26)29-12-10-21(11-13-29)15-20-6-4-3-5-7-20/h3-9,14,16-17,21H,10-13,15H2,1-2H3
InChIKeyCVXMHOMTGNXLSH-UHFFFAOYSA-N
XLogP6.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine (CID 2243228) is 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1C.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is CVXMHOMTGNXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3S/c1-18-8-9-22(14-19(18)2)23-16-30-26-24(23)25(27-17-28-26)29-12-10-21(11-13-29)15-20-6-4-3-5-7-20/h3-9,14,16-17,21H,10-13,15H2,1-2H3.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 413.59 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2243228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).