9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C23H25N5O — CID 145315505

IUPAC9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCCNc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C23H25N5O/c1-4-24-17-11-9-16(10-12-17)14-28-22-20(26-23(28)29)13-25-21(27-22)19-8-6-5-7-18(19)15(2)3/h5-13,15,24H,4,14H2,1-3H3,(H,26,29)
InChIKeyGLLDGHMOEJOZPJ-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.39
Rot. Bonds6

About 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 145315505) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID145315505
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCCNc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C23H25N5O/c1-4-24-17-11-9-16(10-12-17)14-28-22-20(26-23(28)29)13-25-21(27-22)19-8-6-5-7-18(19)15(2)3/h5-13,15,24H,4,14H2,1-3H3,(H,26,29)
InChIKeyGLLDGHMOEJOZPJ-UHFFFAOYSA-N
XLogP4.39
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 145315505) is 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CCNc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is GLLDGHMOEJOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-4-24-17-11-9-16(10-12-17)14-28-22-20(26-23(28)29)13-25-21(27-22)19-8-6-5-7-18(19)15(2)3/h5-13,15,24H,4,14H2,1-3H3,(H,26,29).
What are the key properties of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 387.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 145315505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).