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

C23H16FN5O — CID 51350921

IUPAC9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
InChIInChI=1S/C23H16FN5O/c1-13-8-17(4-5-19(13)24)29-21(30)7-3-15-10-26-20-6-2-14(9-18(20)22(15)29)16-11-27-23(25)28-12-16/h2-12H,1H3,(H2,25,27,28)
InChIKeyMNCPYNULVVMREA-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.03
Rot. Bonds2

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

9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350921) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51350921
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
InChIInChI=1S/C23H16FN5O/c1-13-8-17(4-5-19(13)24)29-21(30)7-3-15-10-26-20-6-2-14(9-18(20)22(15)29)16-11-27-23(25)28-12-16/h2-12H,1H3,(H2,25,27,28)
InChIKeyMNCPYNULVVMREA-UHFFFAOYSA-N
XLogP4.03
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.03
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
Ly-3009120
CID 71721540
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Olafertinib
CID 117909640
Sgi-1027
CID 24858111
N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
CID 9995195
(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-m-Tolylamino-quinazolin-7-yl)-acrylamide
CID 10494722

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one (CID 51350921) is 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is MNCPYNULVVMREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O/c1-13-8-17(4-5-19(13)24)29-21(30)7-3-15-10-26-20-6-2-14(9-18(20)22(15)29)16-11-27-23(25)28-12-16/h2-12H,1H3,(H2,25,27,28).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 397.41 g/mol, XLogP of 4.03, 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-methylphenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).