2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C30H25F3N6O — CID 117090278

IUPAC2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCn1ccc2cc(-c3nc(NCCOc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)ccc21
InChIInChI=1S/C30H25F3N6O/c1-38-15-13-21-17-22(9-12-25(21)38)27-36-28(34-14-16-40-24-5-3-2-4-6-24)26-29(37-27)39(19-35-26)18-20-7-10-23(11-8-20)30(31,32)33/h2-13,15,17,19H,14,16,18H2,1H3,(H,34,36,37)
InChIKeyCMUYVVMZACZQMI-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.54
Rot. Bonds8

About 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117090278) has the molecular formula C30H25F3N6O and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117090278
Molecular FormulaC30H25F3N6O
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC Name2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCn1ccc2cc(-c3nc(NCCOc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)ccc21
InChIInChI=1S/C30H25F3N6O/c1-38-15-13-21-17-22(9-12-25(21)38)27-36-28(34-14-16-40-24-5-3-2-4-6-24)26-29(37-27)39(19-35-26)18-20-7-10-23(11-8-20)30(31,32)33/h2-13,15,17,19H,14,16,18H2,1H3,(H,34,36,37)
InChIKeyCMUYVVMZACZQMI-UHFFFAOYSA-N
XLogP6.54
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117090278) is 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is Cn1ccc2cc(-c3nc(NCCOc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)ccc21.
What is the InChIKey of 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is CMUYVVMZACZQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O/c1-38-15-13-21-17-22(9-12-25(21)38)27-36-28(34-14-16-40-24-5-3-2-4-6-24)26-29(37-27)39(19-35-26)18-20-7-10-23(11-8-20)30(31,32)33/h2-13,15,17,19H,14,16,18H2,1H3,(H,34,36,37).
What are the key properties of 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 542.57 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117090278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).