3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride

C89H96BBr2ClN16O15 — CID 158469985

About 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride

3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride (PubChem CID 158469985) has the molecular formula C89H96BBr2ClN16O15 and a molecular weight of 1835.92 g/mol. Its IUPAC name is 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride
• PubChem CID: 158469985
• Molecular Formula: C89H96BBr2ClN16O15
• Molecular Weight: 1835.92 g/mol
• Exact Mass: 1832.54
• IUPAC Name: 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride
• SMILES: CC#CC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.CC#CC(=O)CCCOc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC#CC(=O)O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc2c1COB2O)C3=O.Cl.Cn1cc(Br)cc(Nc2cccc(OCCN)n2)c1=O
• InChI: InChI=1S/C36H38N6O5.C18H20BN3O3.C18H18BrN3O3.C13H15BrN4O2.C4H4O2.ClH/c1-5-8-25(44)9-7-16-47-32-11-6-10-31(39-32)38-28-17-24(21-40(4)34(28)45)26-12-13-37-33(27(26)22-43)42-15-14-41-29(35(42)46)18-23-19-36(2,3)20-30(23)41;1-18(2)8-11-7-14-17(23)22(6-5-21(14)15(11)9-18)16-12-10-25-19(24)13(12)3-4-20-16;1-3-6-14(23)7-5-10-25-17-9-4-8-16(21-17)20-15-11-13(19)12-22(2)18(15)24;1-18-8-9(14)7-10(13(18)19)16-11-3-2-4-12(17-11)20-6-5-15;1-2-3-4(5)6;/h6,10-13,17-18,21,43H,7,9,14-16,19-20,22H2,1-4H3,(H,38,39);3-4,7,24H,5-6,8-10H2,1-2H3;4,8-9,11-12H,5,7,10H2,1-2H3,(H,20,21);2-4,7-8H,5-6,15H2,1H3,(H,16,17);1H3,(H,5,6);1H
• InChIKey: JXRAIDLLBUOGSH-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 391.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1835.92
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride?

The IUPAC name of 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride (CID 158469985) is 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride.

What is the SMILES notation for 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride?

The canonical SMILES for 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride is CC#CC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.CC#CC(=O)CCCOc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC#CC(=O)O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc2c1COB2O)C3=O.Cl.Cn1cc(Br)cc(Nc2cccc(OCCN)n2)c1=O.

What is the InChIKey of 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride?

The InChIKey is JXRAIDLLBUOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O5.C18H20BN3O3.C18H18BrN3O3.C13H15BrN4O2.C4H4O2.ClH/c1-5-8-25(44)9-7-16-47-32-11-6-10-31(39-32)38-28-17-24(21-40(4)34(28)45)26-12-13-37-33(27(26)22-43)42-15-14-41-29(35(42)46)18-23-19-36(2,3)20-30(23)41;1-18(2)8-11-7-14-17(23)22(6-5-21(14)15(11)9-18)16-12-10-25-19(24)13(12)3-4-20-16;1-3-6-14(23)7-5-10-25-17-9-4-8-16(21-17)20-15-11-13(19)12-22(2)18(15)24;1-18-8-9(14)7-10(13(18)19)16-11-3-2-4-12(17-11)20-6-5-15;1-2-3-4(5)6;/h6,10-13,17-18,21,43H,7,9,14-16,19-20,22H2,1-4H3,(H,38,39);3-4,7,24H,5-6,8-10H2,1-2H3;4,8-9,11-12H,5,7,10H2,1-2H3,(H,20,21);2-4,7-8H,5-6,15H2,1H3,(H,16,17);1H3,(H,5,6);1H.

What are the key properties of 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride?

3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride has a molecular weight of 1835.92 g/mol, XLogP of 10.48, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-5-bromo-1-methylpyridin-2-one;5-bromo-1-methyl-3-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]pyridin-2-one;but-2-ynoic acid;10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohept-5-ynoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;10-(1-hydroxy-3H-oxaborolo[4,3-c]pyridin-4-yl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one;hydrochloride is sourced from PubChem (CID 158469985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).