6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine

C27H22N10 — CID 117092617

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
SMILESCn1c(Nc2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccccc4)c3n2)nc2ccccc21
InChIInChI=1S/C27H22N10/c1-36-21-14-8-7-13-20(21)32-27(36)35-26-33-24(28-15-22-30-18-11-5-6-12-19(18)31-22)23-25(34-26)37(16-29-23)17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,30,31)(H2,28,32,33,34,35)
InChIKeyBSBJPOUUGKYOOV-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.93
Rot. Bonds6

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine (PubChem CID 117092617) has the molecular formula C27H22N10 and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
PubChem CID117092617
Molecular FormulaC27H22N10
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
SMILESCn1c(Nc2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccccc4)c3n2)nc2ccccc21
InChIInChI=1S/C27H22N10/c1-36-21-14-8-7-13-20(21)32-27(36)35-26-33-24(28-15-22-30-18-11-5-6-12-19(18)31-22)23-25(34-26)37(16-29-23)17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,30,31)(H2,28,32,33,34,35)
InChIKeyBSBJPOUUGKYOOV-UHFFFAOYSA-N
XLogP4.93
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-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

Related Compounds

4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
CID 117089528
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
CID 117093366
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine
CID 117085779
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
CID 118410521
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117089912
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117089964
9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
CID 117087399

Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine (CID 117092617) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine is Cn1c(Nc2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccccc4)c3n2)nc2ccccc21.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine?
The InChIKey is BSBJPOUUGKYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N10/c1-36-21-14-8-7-13-20(21)32-27(36)35-26-33-24(28-15-22-30-18-11-5-6-12-19(18)31-22)23-25(34-26)37(16-29-23)17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,30,31)(H2,28,32,33,34,35).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine has a molecular weight of 486.54 g/mol, XLogP of 4.93, 6 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-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117092617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).