3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide

C24H21F3N6O3 — CID 44573709

IUPAC3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
SMILESCOc1ccc(-c2nc3cnc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIInChI=1S/C24H21F3N6O3/c1-36-17-7-5-15(6-8-17)20-22(35)33(10-9-19(28)34)21-18(31-20)13-30-23(32-21)29-12-14-3-2-4-16(11-14)24(25,26)27/h2-8,11,13H,9-10,12H2,1H3,(H2,28,34)(H,29,30,32)
InChIKeyABVYZOVFOYTGAU-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.37
Rot. Bonds8

About 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide

3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide (PubChem CID 44573709) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide.

Molecular Properties

Compound Name3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
PubChem CID44573709
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
SMILESCOc1ccc(-c2nc3cnc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIInChI=1S/C24H21F3N6O3/c1-36-17-7-5-15(6-8-17)20-22(35)33(10-9-19(28)34)21-18(31-20)13-30-23(32-21)29-12-14-3-2-4-16(11-14)24(25,26)27/h2-8,11,13H,9-10,12H2,1H3,(H2,28,34)(H,29,30,32)
InChIKeyABVYZOVFOYTGAU-UHFFFAOYSA-N
XLogP3.37
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
The IUPAC name of 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide (CID 44573709) is 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide.
What is the SMILES notation for 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
The canonical SMILES for 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide is COc1ccc(-c2nc3cnc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1.
What is the InChIKey of 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
The InChIKey is ABVYZOVFOYTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-36-17-7-5-15(6-8-17)20-22(35)33(10-9-19(28)34)21-18(31-20)13-30-23(32-21)29-12-14-3-2-4-16(11-14)24(25,26)27/h2-8,11,13H,9-10,12H2,1H3,(H2,28,34)(H,29,30,32).
What are the key properties of 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide has a molecular weight of 498.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methoxyphenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide is sourced from PubChem (CID 44573709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).