7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one

C21H24F3N5O3 — CID 146195117

IUPAC7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one
SMILESCOCC1(C)C(=O)Nc2c(C)nc(NC3CC(Oc4cc(F)c(F)c(F)c4)C3)nc2N1C
InChIInChI=1S/C21H24F3N5O3/c1-10-17-18(29(3)21(2,9-31-4)19(30)27-17)28-20(25-10)26-11-5-12(6-11)32-13-7-14(22)16(24)15(23)8-13/h7-8,11-12H,5-6,9H2,1-4H3,(H,27,30)(H,25,26,28)
InChIKeyWUMJCWWPULQCTH-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.02
Rot. Bonds6

About 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one

7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one (PubChem CID 146195117) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one.

Molecular Properties

Compound Name7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one
PubChem CID146195117
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one
SMILESCOCC1(C)C(=O)Nc2c(C)nc(NC3CC(Oc4cc(F)c(F)c(F)c4)C3)nc2N1C
InChIInChI=1S/C21H24F3N5O3/c1-10-17-18(29(3)21(2,9-31-4)19(30)27-17)28-20(25-10)26-11-5-12(6-11)32-13-7-14(22)16(24)15(23)8-13/h7-8,11-12H,5-6,9H2,1-4H3,(H,27,30)(H,25,26,28)
InChIKeyWUMJCWWPULQCTH-UHFFFAOYSA-N
XLogP3.02
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one?
The IUPAC name of 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one (CID 146195117) is 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one.
What is the SMILES notation for 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one?
The canonical SMILES for 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one is COCC1(C)C(=O)Nc2c(C)nc(NC3CC(Oc4cc(F)c(F)c(F)c4)C3)nc2N1C.
What is the InChIKey of 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one?
The InChIKey is WUMJCWWPULQCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-10-17-18(29(3)21(2,9-31-4)19(30)27-17)28-20(25-10)26-11-5-12(6-11)32-13-7-14(22)16(24)15(23)8-13/h7-8,11-12H,5-6,9H2,1-4H3,(H,27,30)(H,25,26,28).
What are the key properties of 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one?
7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one has a molecular weight of 451.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one is sourced from PubChem (CID 146195117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).