9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine

C25H28N6O2 — CID 11762052

IUPAC9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCC4)c3n2)cc1
InChIInChI=1S/C25H28N6O2/c1-32-20-10-6-17(7-11-20)14-26-23-22-24(31(16-28-22)19-4-3-5-19)30-25(29-23)27-15-18-8-12-21(33-2)13-9-18/h6-13,16,19H,3-5,14-15H2,1-2H3,(H2,26,27,29,30)
InChIKeyMDEOMAUPXVVVKD-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.79
Rot. Bonds9

About 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine

9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine (PubChem CID 11762052) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
PubChem CID11762052
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCC4)c3n2)cc1
InChIInChI=1S/C25H28N6O2/c1-32-20-10-6-17(7-11-20)14-26-23-22-24(31(16-28-22)19-4-3-5-19)30-25(29-23)27-15-18-8-12-21(33-2)13-9-18/h6-13,16,19H,3-5,14-15H2,1-2H3,(H2,26,27,29,30)
InChIKeyMDEOMAUPXVVVKD-UHFFFAOYSA-N
XLogP4.79
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Astemizole
CID 2247
9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
CID 448965
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
Olomoucine Ii
CID 5494414
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787

Frequently Asked Questions

What is the IUPAC name of 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine (CID 11762052) is 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine is COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCC4)c3n2)cc1.
What is the InChIKey of 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine?
The InChIKey is MDEOMAUPXVVVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-32-20-10-6-17(7-11-20)14-26-23-22-24(31(16-28-22)19-4-3-5-19)30-25(29-23)27-15-18-8-12-21(33-2)13-9-18/h6-13,16,19H,3-5,14-15H2,1-2H3,(H2,26,27,29,30).
What are the key properties of 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine?
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine has a molecular weight of 444.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 11762052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).