15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine

C₁₂₆H₁₄₈ClF₂N₂₄O₉+ — CID 159981296

About 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine

15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine (PubChem CID 159981296) has the molecular formula C₁₂₆H₁₄₈ClF₂N₂₄O₉+ and a molecular weight of 2218.19 g/mol. Its IUPAC name is 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine.

Molecular Properties

• Compound Name: 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine
• PubChem CID: 159981296
• Molecular Formula: C₁₂₆H₁₄₈ClF₂N₂₄O₉+
• Molecular Weight: 2218.19 g/mol
• Exact Mass: 2216.16
• IUPAC Name: 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine
• SMILES: CC(C)(C)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)CC5=O)CCC4.CC1(F)CCC([N+]2(C(C)(C)C)CCC(N3Cc4cc(F)cc(C(N)=O)c4C3=O)CC2)CC1.COc1cc2ncnc(-n3nc(-c4ccccn4)nc3NC(C)(C)C)c2cc1OC.COc1ccc([C@@H](OC(C)(C)C)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(C)cc2Cl)nn1.[2H]c1nc(C)nc([2H])c1-c1cc(N(C[C@@H](C)c2cccc3c(C(=C)NC)ccnc23)C(C)(C)C)ncn1
• InChI: InChI=1S/C29H32ClN5O3.C28H33N7.C25H35F2N3O2.C23H24N2O2.C21H23N7O2/c1-18-14-23(30)22(28(38-29(2,3)4)24-8-9-26(36-5)34-33-24)16-21(18)27-20-7-6-19(15-25(20)31-17-32-27)35-10-12-37-13-11-35;1-18(22-9-8-10-24-23(19(2)29-7)11-12-30-27(22)24)16-35(28(4,5)6)26-13-25(33-17-34-26)21-14-31-20(3)32-15-21;1-24(2,3)30(19-5-9-25(4,27)10-6-19)11-7-18(8-12-30)29-15-16-13-17(26)14-20(22(28)31)21(16)23(29)32;1-23(2,3)24-11-12-7-8-16-15(9-12)20-21-18(27)10-17(26)19(21)13-5-4-6-14(13)22(20)25-16;1-21(2,3)26-20-25-18(14-8-6-7-9-22-14)27-28(20)19-13-10-16(29-4)17(30-5)11-15(13)23-12-24-19/h6-9,14-17,28H,10-13H2,1-5H3;8-15,17-18,29H,2,16H2,1,3-7H3;13-14,18-19H,5-12,15H2,1-4H3,(H-,28,31);7-9,24-25H,4-6,10-11H2,1-3H3;6-12H,1-5H3,(H,25,26,27)/p+1/t28-;18-;;;/m01.../s1/i;14D,15D
• InChIKey: OFUNHYFHUIQCEM-AJCZGPNHSA-O
• XLogP: 23.48
• TPSA: 387.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2218.19
LogP ≤ 5	23.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?

The IUPAC name of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine (CID 159981296) is 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine.

What is the SMILES notation for 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?

The canonical SMILES for 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine is CC(C)(C)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)CC5=O)CCC4.CC1(F)CCC([N+]2(C(C)(C)C)CCC(N3Cc4cc(F)cc(C(N)=O)c4C3=O)CC2)CC1.COc1cc2ncnc(-n3nc(-c4ccccn4)nc3NC(C)(C)C)c2cc1OC.COc1ccc([C@@H](OC(C)(C)C)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(C)cc2Cl)nn1.[2H]c1nc(C)nc([2H])c1-c1cc(N(C[C@@H](C)c2cccc3c(C(=C)NC)ccnc23)C(C)(C)C)ncn1.

What is the InChIKey of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?

The InChIKey is OFUNHYFHUIQCEM-AJCZGPNHSA-O. The full InChI is InChI=1S/C29H32ClN5O3.C28H33N7.C25H35F2N3O2.C23H24N2O2.C21H23N7O2/c1-18-14-23(30)22(28(38-29(2,3)4)24-8-9-26(36-5)34-33-24)16-21(18)27-20-7-6-19(15-25(20)31-17-32-27)35-10-12-37-13-11-35;1-18(22-9-8-10-24-23(19(2)29-7)11-12-30-27(22)24)16-35(28(4,5)6)26-13-25(33-17-34-26)21-14-31-20(3)32-15-21;1-24(2,3)30(19-5-9-25(4,27)10-6-19)11-7-18(8-12-30)29-15-16-13-17(26)14-20(22(28)31)21(16)23(29)32;1-23(2,3)24-11-12-7-8-16-15(9-12)20-21-18(27)10-17(26)19(21)13-5-4-6-14(13)22(20)25-16;1-21(2,3)26-20-25-18(14-8-6-7-9-22-14)27-28(20)19-13-10-16(29-4)17(30-5)11-15(13)23-12-24-19/h6-9,14-17,28H,10-13H2,1-5H3;8-15,17-18,29H,2,16H2,1,3-7H3;13-14,18-19H,5-12,15H2,1-4H3,(H-,28,31);7-9,24-25H,4-6,10-11H2,1-3H3;6-12H,1-5H3,(H,25,26,27)/p+1/t28-;18-;;;/m01.../s1/i;14D,15D;;;.

What are the key properties of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?

15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine has a molecular weight of 2218.19 g/mol, XLogP of 23.48, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;N-tert-butyl-6-(4,6-dideuterio-2-methylpyrimidin-5-yl)-N-[(2S)-2-[4-[1-(methylamino)ethenyl]quinolin-8-yl]propyl]pyrimidin-4-amine;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine is sourced from PubChem (CID 159981296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159981296 — identifiers, structure, computed properties (public domain)

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