9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C27H33N5O2 — CID 129140296

IUPAC9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OCCCN(C)C)cc1)c(=O)n2C
InChIInChI=1S/C27H33N5O2/c1-19(2)22-9-6-7-10-23(22)25-28-17-24-26(29-25)32(27(33)31(24)5)18-20-11-13-21(14-12-20)34-16-8-15-30(3)4/h6-7,9-14,17,19H,8,15-16,18H2,1-5H3
InChIKeyRJBASSSQYGKQGB-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.30
Rot. Bonds9

About 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129140296) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129140296
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OCCCN(C)C)cc1)c(=O)n2C
InChIInChI=1S/C27H33N5O2/c1-19(2)22-9-6-7-10-23(22)25-28-17-24-26(29-25)32(27(33)31(24)5)18-20-11-13-21(14-12-20)34-16-8-15-30(3)4/h6-7,9-14,17,19H,8,15-16,18H2,1-5H3
InChIKeyRJBASSSQYGKQGB-UHFFFAOYSA-N
XLogP4.30
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)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-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129140296) is 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OCCCN(C)C)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is RJBASSSQYGKQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19(2)22-9-6-7-10-23(22)25-28-17-24-26(29-25)32(27(33)31(24)5)18-20-11-13-21(14-12-20)34-16-8-15-30(3)4/h6-7,9-14,17,19H,8,15-16,18H2,1-5H3.
What are the key properties of 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 459.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129140296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).