2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine

C28H26N6O3 — CID 117094626

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(NCc3ccc4c(c3)OCO4)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C28H26N6O3/c1-35-22-10-7-19(8-11-22)13-14-29-26-25-27(34(17-31-25)21-5-3-2-4-6-21)33-28(32-26)30-16-20-9-12-23-24(15-20)37-18-36-23/h2-12,15,17H,13-14,16,18H2,1H3,(H2,29,30,32,33)
InChIKeyBIWQQHJZOJPABM-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.82
Rot. Bonds9

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine (PubChem CID 117094626) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
PubChem CID117094626
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(NCc3ccc4c(c3)OCO4)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C28H26N6O3/c1-35-22-10-7-19(8-11-22)13-14-29-26-25-27(34(17-31-25)21-5-3-2-4-6-21)33-28(32-26)30-16-20-9-12-23-24(15-20)37-18-36-23/h2-12,15,17H,13-14,16,18H2,1H3,(H2,29,30,32,33)
InChIKeyBIWQQHJZOJPABM-UHFFFAOYSA-N
XLogP4.82
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine with MolForge

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
CID 117089965
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
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
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine (CID 117094626) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine is COc1ccc(CCNc2nc(NCc3ccc4c(c3)OCO4)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine?
The InChIKey is BIWQQHJZOJPABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-35-22-10-7-19(8-11-22)13-14-29-26-25-27(34(17-31-25)21-5-3-2-4-6-21)33-28(32-26)30-16-20-9-12-23-24(15-20)37-18-36-23/h2-12,15,17H,13-14,16,18H2,1H3,(H2,29,30,32,33).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine has a molecular weight of 494.56 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117094626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).