2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine

C15H13Cl3N6 — CID 155021447

IUPAC2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine
SMILESClc1cc(Cl)c(Nc2nc3nc(NC4CCC4)ncc3[nH]2)c(Cl)c1
InChIInChI=1S/C15H13Cl3N6/c16-7-4-9(17)12(10(18)5-7)22-15-21-11-6-19-14(23-13(11)24-15)20-8-2-1-3-8/h4-6,8H,1-3H2,(H3,19,20,21,22,23,24)
InChIKeyOVKMGRGQGXPQHI-UHFFFAOYSA-N
MW383.67 g/mol
LogP5.02
Rot. Bonds4

About 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine

2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine (PubChem CID 155021447) has the molecular formula C15H13Cl3N6 and a molecular weight of 383.67 g/mol. Its IUPAC name is 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine.

Molecular Properties

Compound Name2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine
PubChem CID155021447
Molecular FormulaC15H13Cl3N6
Molecular Weight383.67 g/mol
Exact Mass382.03
IUPAC Name2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine
SMILESClc1cc(Cl)c(Nc2nc3nc(NC4CCC4)ncc3[nH]2)c(Cl)c1
InChIInChI=1S/C15H13Cl3N6/c16-7-4-9(17)12(10(18)5-7)22-15-21-11-6-19-14(23-13(11)24-15)20-8-2-1-3-8/h4-6,8H,1-3H2,(H3,19,20,21,22,23,24)
InChIKeyOVKMGRGQGXPQHI-UHFFFAOYSA-N
XLogP5.02
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.67
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine?
The IUPAC name of 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine (CID 155021447) is 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine.
What is the SMILES notation for 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine?
The canonical SMILES for 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine is Clc1cc(Cl)c(Nc2nc3nc(NC4CCC4)ncc3[nH]2)c(Cl)c1.
What is the InChIKey of 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine?
The InChIKey is OVKMGRGQGXPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N6/c16-7-4-9(17)12(10(18)5-7)22-15-21-11-6-19-14(23-13(11)24-15)20-8-2-1-3-8/h4-6,8H,1-3H2,(H3,19,20,21,22,23,24).
What are the key properties of 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine?
2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine has a molecular weight of 383.67 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclobutyl-8-N-(2,4,6-trichlorophenyl)-7H-purine-2,8-diamine is sourced from PubChem (CID 155021447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).