2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine

C20H18N6O2 — CID 117084912

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
SMILESc1ccc(CNc2nc(NCc3ccc4c(c3)OCO4)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H18N6O2/c1-2-4-13(5-3-1)9-21-18-17-19(24-11-23-17)26-20(25-18)22-10-14-6-7-15-16(8-14)28-12-27-15/h1-8,11H,9-10,12H2,(H3,21,22,23,24,25,26)
InChIKeyLEFYNEKRLOCSOW-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.31
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine (PubChem CID 117084912) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
PubChem CID117084912
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
SMILESc1ccc(CNc2nc(NCc3ccc4c(c3)OCO4)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H18N6O2/c1-2-4-13(5-3-1)9-21-18-17-19(24-11-23-17)26-20(25-18)22-10-14-6-7-15-16(8-14)28-12-27-15/h1-8,11H,9-10,12H2,(H3,21,22,23,24,25,26)
InChIKeyLEFYNEKRLOCSOW-UHFFFAOYSA-N
XLogP3.31
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
CID 117079140
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine
CID 117083158
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564
6-N-[(4-chlorophenyl)methyl]-2-N-ethyl-7H-purine-2,6-diamine
CID 114783629
6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496
2-[6-(benzylamino)-7H-purin-2-yl]ethanol
CID 141447659
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine
CID 142742326
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine (CID 117084912) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine is c1ccc(CNc2nc(NCc3ccc4c(c3)OCO4)nc3nc[nH]c23)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine?
The InChIKey is LEFYNEKRLOCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-2-4-13(5-3-1)9-21-18-17-19(24-11-23-17)26-20(25-18)22-10-14-6-7-15-16(8-14)28-12-27-15/h1-8,11H,9-10,12H2,(H3,21,22,23,24,25,26).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine has a molecular weight of 374.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine is sourced from PubChem (CID 117084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).