6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine

C23H19N9S — CID 117089901

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cncc(CNc2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccsc4)c3n2)c1
InChIInChI=1S/C23H19N9S/c1-2-6-18-17(5-1)28-19(29-18)12-25-21-20-22(32(14-27-20)16-7-9-33-13-16)31-23(30-21)26-11-15-4-3-8-24-10-15/h1-10,13-14H,11-12H2,(H,28,29)(H2,25,26,30,31)
InChIKeyZOUZLGAJCKVGLH-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.37
Rot. Bonds7

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117089901) has the molecular formula C23H19N9S and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117089901
Molecular FormulaC23H19N9S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cncc(CNc2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccsc4)c3n2)c1
InChIInChI=1S/C23H19N9S/c1-2-6-18-17(5-1)28-19(29-18)12-25-21-20-22(32(14-27-20)16-7-9-33-13-16)31-23(30-21)26-11-15-4-3-8-24-10-15/h1-10,13-14H,11-12H2,(H,28,29)(H2,25,26,30,31)
InChIKeyZOUZLGAJCKVGLH-UHFFFAOYSA-N
XLogP4.37
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine with MolForge

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Related Compounds

2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
CID 117092617
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 117091216
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117089912

Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine (CID 117089901) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine is c1cncc(CNc2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccsc4)c3n2)c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is ZOUZLGAJCKVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9S/c1-2-6-18-17(5-1)28-19(29-18)12-25-21-20-22(32(14-27-20)16-7-9-33-13-16)31-23(30-21)26-11-15-4-3-8-24-10-15/h1-10,13-14H,11-12H2,(H,28,29)(H2,25,26,30,31).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 453.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117089901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).