4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide

C17H23IN6S — CID 166334014

IUPAC4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide
SMILESI.c1nc(N2CCN(C3=NC4CCCCC4N3)CC2)c2ccsc2n1
InChIInChI=1S/C17H22N6S.HI/c1-2-4-14-13(3-1)20-17(21-14)23-8-6-22(7-9-23)15-12-5-10-24-16(12)19-11-18-15;/h5,10-11,13-14H,1-4,6-9H2,(H,20,21);1H
InChIKeyLWMNCBRIFQVCHQ-UHFFFAOYSA-N
MW470.38 g/mol
LogP2.70
Rot. Bonds1

About 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide

4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide (PubChem CID 166334014) has the molecular formula C17H23IN6S and a molecular weight of 470.38 g/mol. Its IUPAC name is 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide.

Molecular Properties

Compound Name4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide
PubChem CID166334014
Molecular FormulaC17H23IN6S
Molecular Weight470.38 g/mol
Exact Mass470.07
IUPAC Name4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide
SMILESI.c1nc(N2CCN(C3=NC4CCCCC4N3)CC2)c2ccsc2n1
InChIInChI=1S/C17H22N6S.HI/c1-2-4-14-13(3-1)20-17(21-14)23-8-6-22(7-9-23)15-12-5-10-24-16(12)19-11-18-15;/h5,10-11,13-14H,1-4,6-9H2,(H,20,21);1H
InChIKeyLWMNCBRIFQVCHQ-UHFFFAOYSA-N
XLogP2.70
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide 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-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide?
The IUPAC name of 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide (CID 166334014) is 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide.
What is the SMILES notation for 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide?
The canonical SMILES for 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide is I.c1nc(N2CCN(C3=NC4CCCCC4N3)CC2)c2ccsc2n1.
What is the InChIKey of 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide?
The InChIKey is LWMNCBRIFQVCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S.HI/c1-2-4-14-13(3-1)20-17(21-14)23-8-6-22(7-9-23)15-12-5-10-24-16(12)19-11-18-15;/h5,10-11,13-14H,1-4,6-9H2,(H,20,21);1H.
What are the key properties of 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide?
4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide has a molecular weight of 470.38 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide is sourced from PubChem (CID 166334014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).