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

C25H20F2N6O2 — CID 44565183

IUPAC7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccn4)nc32)c1
InChIInChI=1S/C25H20F2N6O2/c1-35-18-8-4-7-17(12-18)33-23-22(14-30-24(31-23)29-13-16-6-2-3-11-28-16)32(25(33)34)15-19-20(26)9-5-10-21(19)27/h2-12,14H,13,15H2,1H3,(H,29,30,31)
InChIKeyVEKSDEIRAJKHPH-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.92
Rot. Bonds7

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

7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one (PubChem CID 44565183) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one
PubChem CID44565183
Molecular FormulaC25H20F2N6O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccn4)nc32)c1
InChIInChI=1S/C25H20F2N6O2/c1-35-18-8-4-7-17(12-18)33-23-22(14-30-24(31-23)29-13-16-6-2-3-11-28-16)32(25(33)34)15-19-20(26)9-5-10-21(19)27/h2-12,14H,13,15H2,1H3,(H,29,30,31)
InChIKeyVEKSDEIRAJKHPH-UHFFFAOYSA-N
XLogP3.92
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one (CID 44565183) is 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccn4)nc32)c1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one?
The InChIKey is VEKSDEIRAJKHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c1-35-18-8-4-7-17(12-18)33-23-22(14-30-24(31-23)29-13-16-6-2-3-11-28-16)32(25(33)34)15-19-20(26)9-5-10-21(19)27/h2-12,14H,13,15H2,1H3,(H,29,30,31).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one?
7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one has a molecular weight of 474.47 g/mol, XLogP of 3.92, 7 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]-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)purin-8-one is sourced from PubChem (CID 44565183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).