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

C19H21F3N6O2 — CID 25172249

IUPAC6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one
SMILESNc1nc(OCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)11-30-17-25-15(23)14-16(26-17)28(18(29)24-14)10-13-5-3-4-12(8-13)9-27-6-1-2-7-27/h3-5,8H,1-2,6-7,9-11H2,(H,24,29)(H2,23,25,26)
InChIKeyIKMOSVAQZWRSKD-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.29
Rot. Bonds6

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

6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one (PubChem CID 25172249) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one
PubChem CID25172249
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one
SMILESNc1nc(OCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)11-30-17-25-15(23)14-16(26-17)28(18(29)24-14)10-13-5-3-4-12(8-13)9-27-6-1-2-7-27/h3-5,8H,1-2,6-7,9-11H2,(H,24,29)(H2,23,25,26)
InChIKeyIKMOSVAQZWRSKD-UHFFFAOYSA-N
XLogP2.29
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.29
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-(2,2,2-trifluoroethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one (CID 25172249) is 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one is Nc1nc(OCC(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-(2,2,2-trifluoroethoxy)-7H-purin-8-one?
The InChIKey is IKMOSVAQZWRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)11-30-17-25-15(23)14-16(26-17)28(18(29)24-14)10-13-5-3-4-12(8-13)9-27-6-1-2-7-27/h3-5,8H,1-2,6-7,9-11H2,(H,24,29)(H2,23,25,26).
What are the key properties of 6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one?
6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one has a molecular weight of 422.41 g/mol, XLogP of 2.29, 6 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-(2,2,2-trifluoroethoxy)-7H-purin-8-one is sourced from PubChem (CID 25172249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).