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

C24H30N6O — CID 145315504

IUPAC9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
SMILESCCNc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.[H]N=C.[H][H]
InChIInChI=1S/C23H25N5O.CH3N.H2/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;1-2;/h5-13,15,24H,4,14H2,1-3H3,(H,26,29);2H,1H2;1H
InChIKeyIJCQHWYBPKXUCX-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.90
Rot. Bonds6

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

9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen (PubChem CID 145315504) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen.

Molecular Properties

Compound Name9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
PubChem CID145315504
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
SMILESCCNc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.[H]N=C.[H][H]
InChIInChI=1S/C23H25N5O.CH3N.H2/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;1-2;/h5-13,15,24H,4,14H2,1-3H3,(H,26,29);2H,1H2;1H
InChIKeyIJCQHWYBPKXUCX-UHFFFAOYSA-N
XLogP4.90
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen?
The IUPAC name of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen (CID 145315504) is 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen.
What is the SMILES notation for 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen?
The canonical SMILES for 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen is CCNc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.[H]N=C.[H][H].
What is the InChIKey of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen?
The InChIKey is IJCQHWYBPKXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.CH3N.H2/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;1-2;/h5-13,15,24H,4,14H2,1-3H3,(H,26,29);2H,1H2;1H.
What are the key properties of 9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen?
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen has a molecular weight of 418.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;methanimine;molecular hydrogen is sourced from PubChem (CID 145315504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).