2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine

C24H26N8O — CID 117085779

IUPAC2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCOc3ccccc3)nc(Nc3nc4ccccc4n3C)nc21
InChIInChI=1S/C24H26N8O/c1-16(2)32-15-26-20-21(25-13-14-33-17-9-5-4-6-10-17)28-23(29-22(20)32)30-24-27-18-11-7-8-12-19(18)31(24)3/h4-12,15-16H,13-14H2,1-3H3,(H2,25,27,28,29,30)
InChIKeyYKSJGYPRDJEDGP-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.53
Rot. Bonds8

About 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine

2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 117085779) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID117085779
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCOc3ccccc3)nc(Nc3nc4ccccc4n3C)nc21
InChIInChI=1S/C24H26N8O/c1-16(2)32-15-26-20-21(25-13-14-33-17-9-5-4-6-10-17)28-23(29-22(20)32)30-24-27-18-11-7-8-12-19(18)31(24)3/h4-12,15-16H,13-14H2,1-3H3,(H2,25,27,28,29,30)
InChIKeyYKSJGYPRDJEDGP-UHFFFAOYSA-N
XLogP4.53
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
CID 117087399
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
CID 117092617
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079043
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225
9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080663
4-[2-[[9-propan-2-yl-2-(pyrazin-2-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117082206
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine (CID 117085779) is 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCCOc3ccccc3)nc(Nc3nc4ccccc4n3C)nc21.
What is the InChIKey of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is YKSJGYPRDJEDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-16(2)32-15-26-20-21(25-13-14-33-17-9-5-4-6-10-17)28-23(29-22(20)32)30-24-27-18-11-7-8-12-19(18)31(24)3/h4-12,15-16H,13-14H2,1-3H3,(H2,25,27,28,29,30).
What are the key properties of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine?
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 442.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 117085779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).