4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one

C20H23F3N6O2 — CID 59359938

IUPAC4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one
SMILESNc1nc(OCC(F)(F)F)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)12-31-19-26-17(24)16-18(27-19)29(11-15(30)25-16)10-14-5-3-4-13(8-14)9-28-6-1-2-7-28/h3-5,8H,1-2,6-7,9-12H2,(H,25,30)(H2,24,26,27)
InChIKeyDWHQOALKUBPXSR-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.55
Rot. Bonds6

About 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one

4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one (PubChem CID 59359938) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one
PubChem CID59359938
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one
SMILESNc1nc(OCC(F)(F)F)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)12-31-19-26-17(24)16-18(27-19)29(11-15(30)25-16)10-14-5-3-4-13(8-14)9-28-6-1-2-7-28/h3-5,8H,1-2,6-7,9-12H2,(H,25,30)(H2,24,26,27)
InChIKeyDWHQOALKUBPXSR-UHFFFAOYSA-N
XLogP2.55
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one (CID 59359938) is 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one is Nc1nc(OCC(F)(F)F)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one?
The InChIKey is DWHQOALKUBPXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c21-20(22,23)12-31-19-26-17(24)16-18(27-19)29(11-15(30)25-16)10-14-5-3-4-13(8-14)9-28-6-1-2-7-28/h3-5,8H,1-2,6-7,9-12H2,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one?
4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one is sourced from PubChem (CID 59359938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).