6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide

C23H22N8O2S — CID 123921983

IUPAC6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide
SMILESO=C(NCc1cccs1)c1nc2ncnc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2[nH]1
InChIInChI=1S/C23H22N8O2S/c32-22(24-12-15-4-3-11-34-15)20-28-18-19(29-20)25-13-26-21(18)30-9-7-14(8-10-30)31-17-6-2-1-5-16(17)27-23(31)33/h1-6,11,13-14H,7-10,12H2,(H,24,32)(H,27,33)(H,25,26,28,29)
InChIKeyGFUFXZQUFLTKDW-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.83
Rot. Bonds5

About 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide

6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide (PubChem CID 123921983) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide.

Molecular Properties

Compound Name6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide
PubChem CID123921983
Molecular FormulaC23H22N8O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide
SMILESO=C(NCc1cccs1)c1nc2ncnc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2[nH]1
InChIInChI=1S/C23H22N8O2S/c32-22(24-12-15-4-3-11-34-15)20-28-18-19(29-20)25-13-26-21(18)30-9-7-14(8-10-30)31-17-6-2-1-5-16(17)27-23(31)33/h1-6,11,13-14H,7-10,12H2,(H,24,32)(H,27,33)(H,25,26,28,29)
InChIKeyGFUFXZQUFLTKDW-UHFFFAOYSA-N
XLogP2.83
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide 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 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide?
The IUPAC name of 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide (CID 123921983) is 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide.
What is the SMILES notation for 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide?
The canonical SMILES for 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide is O=C(NCc1cccs1)c1nc2ncnc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2[nH]1.
What is the InChIKey of 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide?
The InChIKey is GFUFXZQUFLTKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c32-22(24-12-15-4-3-11-34-15)20-28-18-19(29-20)25-13-26-21(18)30-9-7-14(8-10-30)31-17-6-2-1-5-16(17)27-23(31)33/h1-6,11,13-14H,7-10,12H2,(H,24,32)(H,27,33)(H,25,26,28,29).
What are the key properties of 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide?
6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide is sourced from PubChem (CID 123921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).