2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one

C24H19N5O3 — CID 10180746

IUPAC2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
SMILESNc1nc(=O)c2c(ncn2Cc2ccc3ccccc3c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N5O3/c25-24-27-23(30)21-22(29(24)12-16-6-8-19-20(10-16)32-14-31-19)26-13-28(21)11-15-5-7-17-3-1-2-4-18(17)9-15/h1-10,13H,11-12,14H2,(H2,25,27,30)
InChIKeyWQOMNLAVBAXBSN-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.15
Rot. Bonds4

About 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one

2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one (PubChem CID 10180746) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
PubChem CID10180746
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
SMILESNc1nc(=O)c2c(ncn2Cc2ccc3ccccc3c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N5O3/c25-24-27-23(30)21-22(29(24)12-16-6-8-19-20(10-16)32-14-31-19)26-13-28(21)11-15-5-7-17-3-1-2-4-18(17)9-15/h1-10,13H,11-12,14H2,(H2,25,27,30)
InChIKeyWQOMNLAVBAXBSN-UHFFFAOYSA-N
XLogP3.15
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one
CID 10231900
2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione
CID 70245654
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
CID 53316759
1-(1,3-benzodioxol-5-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 79271698
3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid
CID 11186823
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060750
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 66502478

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one?
The IUPAC name of 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one (CID 10180746) is 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one.
What is the SMILES notation for 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one?
The canonical SMILES for 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one is Nc1nc(=O)c2c(ncn2Cc2ccc3ccccc3c2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one?
The InChIKey is WQOMNLAVBAXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c25-24-27-23(30)21-22(29(24)12-16-6-8-19-20(10-16)32-14-31-19)26-13-28(21)11-15-5-7-17-3-1-2-4-18(17)9-15/h1-10,13H,11-12,14H2,(H2,25,27,30).
What are the key properties of 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one?
2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one has a molecular weight of 425.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one is sourced from PubChem (CID 10180746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).