7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one

C23H24F2N6O2 — CID 44564569

IUPAC7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN(C)C)nc32)c1
InChIInChI=1S/C23H24F2N6O2/c1-29(2)11-10-26-22-27-13-20-21(28-22)31(15-6-4-7-16(12-15)33-3)23(32)30(20)14-17-18(24)8-5-9-19(17)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,27,28)
InChIKeyXCQIPBNUWFIJMO-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.89
Rot. Bonds8

About 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one

7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44564569) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one
PubChem CID44564569
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN(C)C)nc32)c1
InChIInChI=1S/C23H24F2N6O2/c1-29(2)11-10-26-22-27-13-20-21(28-22)31(15-6-4-7-16(12-15)33-3)23(32)30(20)14-17-18(24)8-5-9-19(17)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,27,28)
InChIKeyXCQIPBNUWFIJMO-UHFFFAOYSA-N
XLogP2.89
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)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 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one (CID 44564569) is 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN(C)C)nc32)c1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is XCQIPBNUWFIJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-29(2)11-10-26-22-27-13-20-21(28-22)31(15-6-4-7-16(12-15)33-3)23(32)30(20)14-17-18(24)8-5-9-19(17)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,27,28).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one?
7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 454.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44564569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).