2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C24H26N6O3 — CID 10297399

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc4c(c3)OCCO4)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C24H26N6O3/c1-15(2)30-14-26-21-22(25-13-16-4-7-18(31-3)8-5-16)28-24(29-23(21)30)27-17-6-9-19-20(12-17)33-11-10-32-19/h4-9,12,14-15H,10-11,13H2,1-3H3,(H2,25,27,28,29)
InChIKeyAJOMTTSCWZMVGS-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.54
Rot. Bonds7

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 10297399) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID10297399
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc4c(c3)OCCO4)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C24H26N6O3/c1-15(2)30-14-26-21-22(25-13-16-4-7-18(31-3)8-5-16)28-24(29-23(21)30)27-17-6-9-19-20(12-17)33-11-10-32-19/h4-9,12,14-15H,10-11,13H2,1-3H3,(H2,25,27,28,29)
InChIKeyAJOMTTSCWZMVGS-UHFFFAOYSA-N
XLogP4.54
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 10297399) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is COc1ccc(CNc2nc(Nc3ccc4c(c3)OCCO4)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is AJOMTTSCWZMVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15(2)30-14-26-21-22(25-13-16-4-7-18(31-3)8-5-16)28-24(29-23(21)30)27-17-6-9-19-20(12-17)33-11-10-32-19/h4-9,12,14-15H,10-11,13H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 446.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 10297399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).