4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C24H16FN3O3 — CID 22482135

IUPAC4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C#CCc4cccc(F)c4)cc3c2=O)cc1
InChIInChI=1S/C24H16FN3O3/c25-19-5-1-3-16(11-19)4-2-6-20-12-21-22(13-26-20)27-15-28(23(21)29)14-17-7-9-18(10-8-17)24(30)31/h1,3,5,7-13,15H,4,14H2,(H,30,31)
InChIKeyGLGANHPNXGPYPE-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.27
Rot. Bonds4

About 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 22482135) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID22482135
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C#CCc4cccc(F)c4)cc3c2=O)cc1
InChIInChI=1S/C24H16FN3O3/c25-19-5-1-3-16(11-19)4-2-6-20-12-21-22(13-26-20)27-15-28(23(21)29)14-17-7-9-18(10-8-17)24(30)31/h1,3,5,7-13,15H,4,14H2,(H,30,31)
InChIKeyGLGANHPNXGPYPE-UHFFFAOYSA-N
XLogP3.27
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 22482135) is 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C#CCc4cccc(F)c4)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is GLGANHPNXGPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-19-5-1-3-16(11-19)4-2-6-20-12-21-22(13-26-20)27-15-28(23(21)29)14-17-7-9-18(10-8-17)24(30)31/h1,3,5,7-13,15H,4,14H2,(H,30,31).
What are the key properties of 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 22482135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).