6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine

C21H21N9 — CID 117093366

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(Nc3ccccn3)nc21
InChIInChI=1S/C21H21N9/c1-13(2)30-12-24-18-19(23-11-17-25-14-7-3-4-8-15(14)26-17)28-21(29-20(18)30)27-16-9-5-6-10-22-16/h3-10,12-13H,11H2,1-2H3,(H,25,26)(H2,22,23,27,28,29)
InChIKeyZJOMYORRLDWPPC-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.03
Rot. Bonds6

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

6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine (PubChem CID 117093366) has the molecular formula C21H21N9 and a molecular weight of 399.46 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
PubChem CID117093366
Molecular FormulaC21H21N9
Molecular Weight399.46 g/mol
Exact Mass399.19
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(Nc3ccccn3)nc21
InChIInChI=1S/C21H21N9/c1-13(2)30-12-24-18-19(23-11-17-25-14-7-3-4-8-15(14)26-17)28-21(29-20(18)30)27-16-9-5-6-10-22-16/h3-10,12-13H,11H2,1-2H3,(H,25,26)(H2,22,23,27,28,29)
InChIKeyZJOMYORRLDWPPC-UHFFFAOYSA-N
XLogP4.03
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine 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-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine (CID 117093366) is 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(Nc3ccccn3)nc21.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine?
The InChIKey is ZJOMYORRLDWPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9/c1-13(2)30-12-24-18-19(23-11-17-25-14-7-3-4-8-15(14)26-17)28-21(29-20(18)30)27-16-9-5-6-10-22-16/h3-10,12-13H,11H2,1-2H3,(H,25,26)(H2,22,23,27,28,29).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine has a molecular weight of 399.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine is sourced from PubChem (CID 117093366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).