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

C20H16N6O4 — CID 117083158

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine
SMILESc1nc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc4c(c3)OCO4)c2[nH]1
InChIInChI=1S/C20H16N6O4/c1-3-13-15(29-9-27-13)5-11(1)7-21-20-25-18-17(22-8-23-18)19(26-20)24-12-2-4-14-16(6-12)30-10-28-14/h1-6,8H,7,9-10H2,(H3,21,22,23,24,25,26)
InChIKeyIRCNMKJPNSGDBN-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.17
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine (PubChem CID 117083158) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine
PubChem CID117083158
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine
SMILESc1nc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc4c(c3)OCO4)c2[nH]1
InChIInChI=1S/C20H16N6O4/c1-3-13-15(29-9-27-13)5-11(1)7-21-20-25-18-17(22-8-23-18)19(26-20)24-12-2-4-14-16(6-12)30-10-28-14/h1-6,8H,7,9-10H2,(H3,21,22,23,24,25,26)
InChIKeyIRCNMKJPNSGDBN-UHFFFAOYSA-N
XLogP3.17
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine with MolForge

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
CID 117084912
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
CID 117079140
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089840
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
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine
CID 114783435
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112918854

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine (CID 117083158) is 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine is c1nc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc4c(c3)OCO4)c2[nH]1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine?
The InChIKey is IRCNMKJPNSGDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c1-3-13-15(29-9-27-13)5-11(1)7-21-20-25-18-17(22-8-23-18)19(26-20)24-12-2-4-14-16(6-12)30-10-28-14/h1-6,8H,7,9-10H2,(H3,21,22,23,24,25,26).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine has a molecular weight of 404.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 117083158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).