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

C23H13F4N5O — CID 51350806

IUPAC9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C23H13F4N5O/c24-18-4-3-15(8-17(18)23(25,26)27)32-20(33)6-2-13-9-29-19-5-1-12(7-16(19)21(13)32)14-10-30-22(28)31-11-14/h1-11H,(H2,28,30,31)
InChIKeyFBVHMAKBERSOGA-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.74
Rot. Bonds2

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

9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350806) has the molecular formula C23H13F4N5O and a molecular weight of 451.38 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID51350806
Molecular FormulaC23H13F4N5O
Molecular Weight451.38 g/mol
Exact Mass451.11
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C23H13F4N5O/c24-18-4-3-15(8-17(18)23(25,26)27)32-20(33)6-2-13-9-29-19-5-1-12(7-16(19)21(13)32)14-10-30-22(28)31-11-14/h1-11H,(H2,28,30,31)
InChIKeyFBVHMAKBERSOGA-UHFFFAOYSA-N
XLogP4.74
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 51358113
Ngd-8243
CID 11247522
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Olafertinib
CID 117909640
(2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]-N-(quinolin-7-yl)prop-2-enamide
CID 11487127
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
Type II inhibitor, 2
CID 11518032
3-[3-(2-Aminoquinazolin-6-yl)-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138149

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 51350806) is 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is FBVHMAKBERSOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N5O/c24-18-4-3-15(8-17(18)23(25,26)27)32-20(33)6-2-13-9-29-19-5-1-12(7-16(19)21(13)32)14-10-30-22(28)31-11-14/h1-11H,(H2,28,30,31).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 451.38 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).