6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

C21H26F2N6O3 — CID 25172449

IUPAC6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)(F)CC4)c3)c2n1
InChIInChI=1S/C21H26F2N6O3/c1-31-9-10-32-19-26-17(24)16-18(27-19)29(20(30)25-16)13-15-4-2-3-14(11-15)12-28-7-5-21(22,23)6-8-28/h2-4,11H,5-10,12-13H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyBAWGAXPRXQEEFE-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.01
Rot. Bonds8

About 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 25172449) has the molecular formula C21H26F2N6O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
PubChem CID25172449
Molecular FormulaC21H26F2N6O3
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC Name6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)(F)CC4)c3)c2n1
InChIInChI=1S/C21H26F2N6O3/c1-31-9-10-32-19-26-17(24)16-18(27-19)29(20(30)25-16)13-15-4-2-3-14(11-15)12-28-7-5-21(22,23)6-8-28/h2-4,11H,5-10,12-13H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyBAWGAXPRXQEEFE-UHFFFAOYSA-N
XLogP2.01
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
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 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (CID 25172449) is 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)(F)CC4)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The InChIKey is BAWGAXPRXQEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O3/c1-31-9-10-32-19-26-17(24)16-18(27-19)29(20(30)25-16)13-15-4-2-3-14(11-15)12-28-7-5-21(22,23)6-8-28/h2-4,11H,5-10,12-13H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 448.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 25172449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).