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

C22H21F2N5O3 — CID 44565134

IUPAC7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one
SMILESCOCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C22H21F2N5O3/c1-31-10-9-25-21-26-12-19-20(27-21)29(14-5-3-6-15(11-14)32-2)22(30)28(19)13-16-17(23)7-4-8-18(16)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26,27)
InChIKeyJVPIASFXOWDRKZ-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.98
Rot. Bonds8

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

7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44565134) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one
PubChem CID44565134
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one
SMILESCOCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C22H21F2N5O3/c1-31-10-9-25-21-26-12-19-20(27-21)29(14-5-3-6-15(11-14)32-2)22(30)28(19)13-16-17(23)7-4-8-18(16)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26,27)
InChIKeyJVPIASFXOWDRKZ-UHFFFAOYSA-N
XLogP2.98
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one (CID 44565134) is 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one is COCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is JVPIASFXOWDRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-31-10-9-25-21-26-12-19-20(27-21)29(14-5-3-6-15(11-14)32-2)22(30)28(19)13-16-17(23)7-4-8-18(16)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26,27).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one?
7-[(2,6-difluorophenyl)methyl]-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 441.44 g/mol, XLogP of 2.98, 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-methoxyethylamino)-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44565134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).