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

C21H20N6O3 — CID 117079140

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
SMILESc1ccc(OCCNc2nc(NCc3ccc4c(c3)OCO4)nc3nc[nH]c23)cc1
InChIInChI=1S/C21H20N6O3/c1-2-4-15(5-3-1)28-9-8-22-19-18-20(25-12-24-18)27-21(26-19)23-11-14-6-7-16-17(10-14)30-13-29-16/h1-7,10,12H,8-9,11,13H2,(H3,22,23,24,25,26,27)
InChIKeyDHZGCORPPLLBSE-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.18
Rot. Bonds8

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

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine (PubChem CID 117079140) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
PubChem CID117079140
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
SMILESc1ccc(OCCNc2nc(NCc3ccc4c(c3)OCO4)nc3nc[nH]c23)cc1
InChIInChI=1S/C21H20N6O3/c1-2-4-15(5-3-1)28-9-8-22-19-18-20(25-12-24-18)27-21(26-19)23-11-14-6-7-16-17(10-14)30-13-29-16/h1-7,10,12H,8-9,11,13H2,(H3,22,23,24,25,26,27)
InChIKeyDHZGCORPPLLBSE-UHFFFAOYSA-N
XLogP3.18
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
CID 117084912
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine
CID 117083158
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
CID 117080800
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
CID 117094626
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine (CID 117079140) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine is c1ccc(OCCNc2nc(NCc3ccc4c(c3)OCO4)nc3nc[nH]c23)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine?
The InChIKey is DHZGCORPPLLBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-4-15(5-3-1)28-9-8-22-19-18-20(25-12-24-18)27-21(26-19)23-11-14-6-7-16-17(10-14)30-13-29-16/h1-7,10,12H,8-9,11,13H2,(H3,22,23,24,25,26,27).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine has a molecular weight of 404.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 117079140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).