2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C29H25F3N8O — CID 117083055

IUPAC2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCn1c(Nc2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)nc2ccccc21
InChIInChI=1S/C29H25F3N8O/c1-39-23-10-6-5-9-22(23)35-28(39)38-27-36-25(33-15-16-41-21-7-3-2-4-8-21)24-26(37-27)40(18-34-24)17-19-11-13-20(14-12-19)29(30,31)32/h2-14,18H,15-17H2,1H3,(H2,33,35,36,37,38)
InChIKeyYTXMAWOUCPXJAP-UHFFFAOYSA-N
MW558.57 g/mol
LogP6.01
Rot. Bonds9

About 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117083055) has the molecular formula C29H25F3N8O and a molecular weight of 558.57 g/mol. Its IUPAC name is 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117083055
Molecular FormulaC29H25F3N8O
Molecular Weight558.57 g/mol
Exact Mass558.21
IUPAC Name2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCn1c(Nc2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)nc2ccccc21
InChIInChI=1S/C29H25F3N8O/c1-39-23-10-6-5-9-22(23)35-28(39)38-27-36-25(33-15-16-41-21-7-3-2-4-8-21)24-26(37-27)40(18-34-24)17-19-11-13-20(14-12-19)29(30,31)32/h2-14,18H,15-17H2,1H3,(H2,33,35,36,37,38)
InChIKeyYTXMAWOUCPXJAP-UHFFFAOYSA-N
XLogP6.01
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 56.01
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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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117083055) is 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is Cn1c(Nc2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)nc2ccccc21.
What is the InChIKey of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is YTXMAWOUCPXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O/c1-39-23-10-6-5-9-22(23)35-28(39)38-27-36-25(33-15-16-41-21-7-3-2-4-8-21)24-26(37-27)40(18-34-24)17-19-11-13-20(14-12-19)29(30,31)32/h2-14,18H,15-17H2,1H3,(H2,33,35,36,37,38).
What are the key properties of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 558.57 g/mol, XLogP of 6.01, 9 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-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117083055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).