9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one

C23H16FN5O2 — CID 58524941

IUPAC9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
InChIInChI=1S/C23H16FN5O2/c1-31-20-9-16(4-5-18(20)24)29-21(30)7-3-14-10-26-19-6-2-13(8-17(19)22(14)29)15-11-27-23(25)28-12-15/h2-12H,1H3,(H2,25,27,28)
InChIKeyGBBHIXUNYBGPMJ-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.73
Rot. Bonds3

About 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one

9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58524941) has the molecular formula C23H16FN5O2 and a molecular weight of 413.41 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58524941
Molecular FormulaC23H16FN5O2
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
InChIInChI=1S/C23H16FN5O2/c1-31-20-9-16(4-5-18(20)24)29-21(30)7-3-14-10-26-19-6-2-13(8-17(19)22(14)29)15-11-27-23(25)28-12-15/h2-12H,1H3,(H2,25,27,28)
InChIKeyGBBHIXUNYBGPMJ-UHFFFAOYSA-N
XLogP3.73
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one (CID 58524941) is 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one is COc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is GBBHIXUNYBGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2/c1-31-20-9-16(4-5-18(20)24)29-21(30)7-3-14-10-26-19-6-2-13(8-17(19)22(14)29)15-11-27-23(25)28-12-15/h2-12H,1H3,(H2,25,27,28).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 413.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methoxyphenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).