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

C20H23F3N6O2 — CID 25170178

IUPAC6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
SMILESNc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28/h3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27)
InChIKeyBMZFDLAAXAYAQH-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.68
Rot. Bonds7

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

6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one (PubChem CID 25170178) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
PubChem CID25170178
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
SMILESNc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28/h3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27)
InChIKeyBMZFDLAAXAYAQH-UHFFFAOYSA-N
XLogP2.68
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one (CID 25170178) is 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one is Nc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
The InChIKey is BMZFDLAAXAYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28/h3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27).
What are the key properties of 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one has a molecular weight of 436.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one is sourced from PubChem (CID 25170178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).