8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C22H24N6O3 — CID 136694793

IUPAC8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESC/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccc2ccccc2c1O
InChIInChI=1S/C22H24N6O3/c1-12(2)11-28-17-19(27(4)22(31)24-20(17)30)23-21(28)26-25-13(3)15-10-9-14-7-5-6-8-16(14)18(15)29/h5-10,12,29H,11H2,1-4H3,(H,23,26)(H,24,30,31)/b25-13-
InChIKeyMXOQQHYCJAOHAR-MXAYSNPKSA-N
MW420.47 g/mol
LogP2.77
Rot. Bonds5

About 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 136694793) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID136694793
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESC/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccc2ccccc2c1O
InChIInChI=1S/C22H24N6O3/c1-12(2)11-28-17-19(27(4)22(31)24-20(17)30)23-21(28)26-25-13(3)15-10-9-14-7-5-6-8-16(14)18(15)29/h5-10,12,29H,11H2,1-4H3,(H,23,26)(H,24,30,31)/b25-13-
InChIKeyMXOQQHYCJAOHAR-MXAYSNPKSA-N
XLogP2.77
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2,3-dihydroxypropyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136800765
7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135630648
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135606032
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 22303660
8-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 135717268
7-[(2R)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 7214260
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 136694793) is 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccc2ccccc2c1O.
What is the InChIKey of 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is MXOQQHYCJAOHAR-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-12(2)11-28-17-19(27(4)22(31)24-20(17)30)23-21(28)26-25-13(3)15-10-9-14-7-5-6-8-16(14)18(15)29/h5-10,12,29H,11H2,1-4H3,(H,23,26)(H,24,30,31)/b25-13-.
What are the key properties of 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 136694793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).