4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

C22H22N5S+ — CID 9196216

IUPAC4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
SMILESC[NH+]1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H21N5S/c1-26-11-13-27(14-12-26)21-19-17(16-7-3-2-4-8-16)15-28-22(19)25-20(24-21)18-9-5-6-10-23-18/h2-10,15H,11-14H2,1H3/p+1
InChIKeyAXXSHAMUNOFVJH-UHFFFAOYSA-O
MW388.52 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine (PubChem CID 9196216) has the molecular formula C22H22N5S+ and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
PubChem CID9196216
Molecular FormulaC22H22N5S+
Molecular Weight388.52 g/mol
Exact Mass388.16
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
SMILESC[NH+]1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H21N5S/c1-26-11-13-27(14-12-26)21-19-17(16-7-3-2-4-8-16)15-28-22(19)25-20(24-21)18-9-5-6-10-23-18/h2-10,15H,11-14H2,1H3/p+1
InChIKeyAXXSHAMUNOFVJH-UHFFFAOYSA-O
XLogP2.76
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[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-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine (CID 9196216) is 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine is C[NH+]1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is AXXSHAMUNOFVJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5S/c1-26-11-13-27(14-12-26)21-19-17(16-7-3-2-4-8-16)15-28-22(19)25-20(24-21)18-9-5-6-10-23-18/h2-10,15H,11-14H2,1H3/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 388.52 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 9196216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).