6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C20H24F2N6O2 — CID 58445257

IUPAC6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCC(F)(F)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C20H24F2N6O2/c1-20(21,22)12-30-18-25-16(23)15-17(26-18)28(19(29)24-15)11-14-6-4-5-13(9-14)10-27-7-2-3-8-27/h4-6,9H,2-3,7-8,10-12H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyHURPXGACUJPJEG-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.38
Rot. Bonds7

About 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 58445257) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID58445257
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCC(F)(F)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C20H24F2N6O2/c1-20(21,22)12-30-18-25-16(23)15-17(26-18)28(19(29)24-15)11-14-6-4-5-13(9-14)10-27-7-2-3-8-27/h4-6,9H,2-3,7-8,10-12H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyHURPXGACUJPJEG-UHFFFAOYSA-N
XLogP2.38
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 58445257) is 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is CC(F)(F)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is HURPXGACUJPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-20(21,22)12-30-18-25-16(23)15-17(26-18)28(19(29)24-15)11-14-6-4-5-13(9-14)10-27-7-2-3-8-27/h4-6,9H,2-3,7-8,10-12H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 418.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,2-difluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 58445257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).