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

C27H33N5O2 — CID 129139835

IUPAC9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCCCN(C)C)c1)c(=O)n2C
InChIInChI=1S/C27H33N5O2/c1-19(2)22-12-6-7-13-23(22)25-28-17-24-26(29-25)32(27(33)31(24)5)18-20-10-8-11-21(16-20)34-15-9-14-30(3)4/h6-8,10-13,16-17,19H,9,14-15,18H2,1-5H3
InChIKeyNJDCDGOENMQFFB-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.30
Rot. Bonds9

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

9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139835) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139835
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCCCN(C)C)c1)c(=O)n2C
InChIInChI=1S/C27H33N5O2/c1-19(2)22-12-6-7-13-23(22)25-28-17-24-26(29-25)32(27(33)31(24)5)18-20-10-8-11-21(16-20)34-15-9-14-30(3)4/h6-8,10-13,16-17,19H,9,14-15,18H2,1-5H3
InChIKeyNJDCDGOENMQFFB-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'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139835) is 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCCCN(C)C)c1)c(=O)n2C.
What is the InChIKey of 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is NJDCDGOENMQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19(2)22-12-6-7-13-23(22)25-28-17-24-26(29-25)32(27(33)31(24)5)18-20-10-8-11-21(16-20)34-15-9-14-30(3)4/h6-8,10-13,16-17,19H,9,14-15,18H2,1-5H3.
What are the key properties of 9-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[3-[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-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).