bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C128H145Cl6FN34O3 — CID 159532462

About bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159532462) has the molecular formula C128H145Cl6FN34O3 and a molecular weight of 2439.52 g/mol. Its IUPAC name is bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159532462
• Molecular Formula: C128H145Cl6FN34O3
• Molecular Weight: 2439.52 g/mol
• Exact Mass: 2435.04
• IUPAC Name: bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)COC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)COC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cn(C)cn4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cn(C)cn4)cc23)cc1Cl
• InChI: InChI=1S/2C33H38Cl2N10.C33H36ClN7O2.C29H33ClFN7O/c2*1-20-6-7-22(13-26(20)34)39-30-21(15-36)16-37-31-25(30)12-23(14-27(31)35)40-32(28-17-43(5)19-38-28)29-18-45(42-41-29)24-8-10-44(11-9-24)33(2,3)4;1-7-20-15-35-29-25(28(20)36-17-32(2,3)4)13-21(14-26(29)34)37-30(27-16-41(39-38-27)33(5)18-43-19-33)23-9-8-10-24-22(23)11-12-40(6)31(24)42;1-7-18-12-32-26-21(25(18)33-14-28(3,4)5)10-19(11-22(26)30)35-27(20-8-9-24(31)34-17(20)2)23-13-38(37-36-23)29(6)15-39-16-29/h2*6-7,12-14,16-19,24,32,40-42H,8-11H2,1-5H3,(H,37,39);1,8-16,30,37-39H,17-19H2,2-6H3,(H,35,36);1,8-13,27,35-37H,14-16H2,2-6H3,(H,32,33)/t2*32-;30-;27-/m0000/s1
• InChIKey: MDECPTDIMINHJK-BOBBOAGZSA-N
• XLogP: 24.13
• TPSA: 400.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2439.52
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159532462) is bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)COC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)COC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cn(C)cn4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cn(C)cn4)cc23)cc1Cl.

What is the InChIKey of bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is MDECPTDIMINHJK-BOBBOAGZSA-N. The full InChI is InChI=1S/2C33H38Cl2N10.C33H36ClN7O2.C29H33ClFN7O/c2*1-20-6-7-22(13-26(20)34)39-30-21(15-36)16-37-31-25(30)12-23(14-27(31)35)40-32(28-17-43(5)19-38-28)29-18-45(42-41-29)24-8-10-44(11-9-24)33(2,3)4;1-7-20-15-35-29-25(28(20)36-17-32(2,3)4)13-21(14-26(29)34)37-30(27-16-41(39-38-27)33(5)18-43-19-33)23-9-8-10-24-22(23)11-12-40(6)31(24)42;1-7-18-12-32-26-21(25(18)33-14-28(3,4)5)10-19(11-22(26)30)35-27(20-8-9-24(31)34-17(20)2)23-13-38(37-36-23)29(6)15-39-16-29/h2*6-7,12-14,16-19,24,32,40-42H,8-11H2,1-5H3,(H,37,39);1,8-16,30,37-39H,17-19H2,2-6H3,(H,35,36);1,8-13,27,35-37H,14-16H2,2-6H3,(H,32,33)/t2*32-;30-;27-/m0000/s1.

What are the key properties of bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2439.52 g/mol, XLogP of 24.13, 28 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1-methylimidazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile);5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159532462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).