9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one

C99H72F4N16O4 — CID 158684230

IUPAC9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1C.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1
InChIInChI=1S/C26H18N4O.C25H15F4N3O.C24H19N5O.C24H20N4O/c1-16-4-8-21(12-17(16)2)30-25(31)11-7-20-15-28-23-9-5-18(13-22(23)26(20)30)19-6-10-24(27-3)29-14-19;1-14-2-3-16(12-30-14)15-4-8-22-19(10-15)24-17(13-31-22)5-9-23(33)32(24)18-6-7-21(26)20(11-18)25(27,28)29;1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18;1-15-4-7-20(10-16(15)2)28-23(29)9-6-18-12-25-22-8-5-17(11-21(22)24(18)28)19-13-26-27(3)14-19/h4-15H,1-2H3;2-13H,1H3;3-13H,1-2H3,(H2,25,27,28);4-14H,1-3H3
InChIKeyIFNJGJLQWMLVHC-UHFFFAOYSA-N
MW1625.76 g/mol
LogP20.59
Rot. Bonds8

About 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one

9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 158684230) has the molecular formula C99H72F4N16O4 and a molecular weight of 1625.76 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID158684230
Molecular FormulaC99H72F4N16O4
Molecular Weight1625.76 g/mol
Exact Mass1624.59
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1C.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1
InChIInChI=1S/C26H18N4O.C25H15F4N3O.C24H19N5O.C24H20N4O/c1-16-4-8-21(12-17(16)2)30-25(31)11-7-20-15-28-23-9-5-18(13-22(23)26(20)30)19-6-10-24(27-3)29-14-19;1-14-2-3-16(12-30-14)15-4-8-22-19(10-15)24-17(13-31-22)5-9-23(33)32(24)18-6-7-21(26)20(11-18)25(27,28)29;1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18;1-15-4-7-20(10-16(15)2)28-23(29)9-6-18-12-25-22-8-5-17(11-21(22)24(18)28)19-13-26-27(3)14-19/h4-15H,1-2H3;2-13H,1H3;3-13H,1-2H3,(H2,25,27,28);4-14H,1-3H3
InChIKeyIFNJGJLQWMLVHC-UHFFFAOYSA-N
XLogP20.59
TPSA239.32 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.76
LogP ≤ 520.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one with MolForge

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Related Compounds

1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751213
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476333
1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751237
4,4,4-trifluoro-N-[4-[[2-(2-phenylethyl)benzo[e]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 53783704
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4,4-trifluorobut-2-enamide
CID 54156917
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide
CID 54299803
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54392940
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54531976
N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 59407147
N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 59407167
2,2,2-trifluoro-N-[3-[3-[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide
CID 59511415
2,2,2-Trifluoro-N-[3-(3-{2-[(2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)amino]-4-pyrimidinyl}pyrazolo[1,5-a]pyridin-2-yl)phenyl]acetamide
CID 59513726

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (CID 158684230) is 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1C.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is IFNJGJLQWMLVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O.C25H15F4N3O.C24H19N5O.C24H20N4O/c1-16-4-8-21(12-17(16)2)30-25(31)11-7-20-15-28-23-9-5-18(13-22(23)26(20)30)19-6-10-24(27-3)29-14-19;1-14-2-3-16(12-30-14)15-4-8-22-19(10-15)24-17(13-31-22)5-9-23(33)32(24)18-6-7-21(26)20(11-18)25(27,28)29;1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18;1-15-4-7-20(10-16(15)2)28-23(29)9-6-18-12-25-22-8-5-17(11-21(22)24(18)28)19-13-26-27(3)14-19/h4-15H,1-2H3;2-13H,1H3;3-13H,1-2H3,(H2,25,27,28);4-14H,1-3H3.
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 1625.76 g/mol, XLogP of 20.59, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 158684230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).