6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile

C118H122Cl3F3N34 — CID 160869261

About 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile

6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile (PubChem CID 160869261) has the molecular formula C118H122Cl3F3N34 and a molecular weight of 2179.86 g/mol. Its IUPAC name is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 160869261
• Molecular Formula: C118H122Cl3F3N34
• Molecular Weight: 2179.86 g/mol
• Exact Mass: 2176.96
• IUPAC Name: 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4CCN5)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccc5c4CCN5)cc23)cc1F
• InChI: InChI=1S/C32H35N9.C30H29ClFN9.C29H35ClFN7.C27H23ClFN9/c1-7-20-16-34-29-21(15-33)13-22(14-24(29)28(20)35-19-31(2,3)4)37-30(26-18-41(39-38-26)32(5)11-12-32)23-9-8-10-27-25(23)17-36-40(27)6;1-16(2)41-15-27(39-40-41)30(22-5-4-6-26-21(22)7-8-34-26)37-19-9-23-28(38-20-11-25(32)17(3)35-14-20)18(12-33)13-36-29(23)24(31)10-19;1-9-18-14-32-26-21(25(18)33-16-28(3,4)5)12-19(13-22(26)30)35-27(20-10-11-24(31)34-17(20)2)23-15-38(37-36-23)29(6,7)8;1-14-22(29)9-17(12-32-14)36-25-15(10-30)11-33-26-20(25)7-16(8-21(26)28)35-27(24-13-34-38-37-24)19-3-2-4-23-18(19)5-6-31-23/h1,8-10,13-14,16-18,30,37-39H,11-12,19H2,2-6H3,(H,34,35);4-6,9-11,13-16,30,34,37,39-40H,7-8H2,1-3H3,(H,36,38);1,10-15,27,35-37H,16H2,2-8H3,(H,32,33);2-4,7-9,11-13,27,31,34-35,37-38H,5-6H2,1H3,(H,33,36)/t2*30-;2*27-/m0000/s1
• InChIKey: SLNSYRFHIISUHF-MHXRWSHMSA-N
• XLogP: 22.56
• TPSA: 417.71 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2179.86
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

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 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile (CID 160869261) is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4CCN5)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccc5c4CCN5)cc23)cc1F.

What is the InChIKey of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile?

The InChIKey is SLNSYRFHIISUHF-MHXRWSHMSA-N. The full InChI is InChI=1S/C32H35N9.C30H29ClFN9.C29H35ClFN7.C27H23ClFN9/c1-7-20-16-34-29-21(15-33)13-22(14-24(29)28(20)35-19-31(2,3)4)37-30(26-18-41(39-38-26)32(5)11-12-32)23-9-8-10-27-25(23)17-36-40(27)6;1-16(2)41-15-27(39-40-41)30(22-5-4-6-26-21(22)7-8-34-26)37-19-9-23-28(38-20-11-25(32)17(3)35-14-20)18(12-33)13-36-29(23)24(31)10-19;1-9-18-14-32-26-21(25(18)33-16-28(3,4)5)12-19(13-22(26)30)35-27(20-10-11-24(31)34-17(20)2)23-15-38(37-36-23)29(6,7)8;1-14-22(29)9-17(12-32-14)36-25-15(10-30)11-33-26-20(25)7-16(8-21(26)28)35-27(24-13-34-38-37-24)19-3-2-4-23-18(19)5-6-31-23/h1,8-10,13-14,16-18,30,37-39H,11-12,19H2,2-6H3,(H,34,35);4-6,9-11,13-16,30,34,37,39-40H,7-8H2,1-3H3,(H,36,38);1,10-15,27,35-37H,16H2,2-8H3,(H,32,33);2-4,7-9,11-13,27,31,34-35,37-38H,5-6H2,1H3,(H,33,36)/t2*30-;2*27-/m0000/s1.

What are the key properties of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile?

6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2179.86 g/mol, XLogP of 22.56, 26 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 160869261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).