6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C122H128Cl6F6N30OS — CID 157141292

About 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 157141292) has the molecular formula C122H128Cl6F6N30OS and a molecular weight of 2389.35 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-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 157141292
• Molecular Formula: C122H128Cl6F6N30OS
• Molecular Weight: 2389.35 g/mol
• Exact Mass: 2384.86
• IUPAC Name: 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3C)cc2c1Nc1cccc(Cl)c1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4csc5c4CCN(C4COC4)C5)cc23)c(F)c1Cl
• InChI: InChI=1S/C39H44Cl2FN9OS.C29H32ClF4N7.C28H31ClFN7.C26H21Cl2N7/c1-22-5-6-31(35(42)34(22)41)46-36-23(15-43)16-44-37-28(36)13-24(14-30(37)40)45-38(29-21-53-33-18-49(10-9-27(29)33)26-19-52-20-26)32-17-51(48-47-32)25-7-11-50(12-8-25)39(2,3)4;1-8-17-13-35-25-20(24(17)36-15-28(6,7)29(32,33)34)11-18(12-21(25)30)38-26(19-9-10-23(31)37-16(19)2)22-14-41(40-39-22)27(3,4)5;1-6-17-13-31-26-21(25(17)32-15-28(3,4)5)11-18(12-22(26)29)34-27(20-9-10-24(30)33-16(20)2)23-14-37(36-35-23)19-7-8-19;1-3-16-13-30-25-21(24(16)32-18-7-4-6-17(27)10-18)11-19(12-22(25)28)33-26(23-14-31-35-34-23)20-8-5-9-29-15(20)2/h5-6,13-14,16-17,21,25-26,38,45,47-48H,7-12,18-20H2,1-4H3,(H,44,46);1,9-14,26,38-40H,15H2,2-7H3,(H,35,36);1,9-14,19,27,34-36H,7-8,15H2,2-5H3,(H,31,32);1,4-14,26,31,33-35H,2H3,(H,30,32)/t38-;26-;27-;26-/m0000/s1
• InChIKey: AKFJLQQODJZBAB-AWHUVQKJSA-N
• XLogP: 26.06
• TPSA: 343.96 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.35
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

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-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 157141292) is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

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-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3C)cc2c1Nc1cccc(Cl)c1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4csc5c4CCN(C4COC4)C5)cc23)c(F)c1Cl.

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-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is AKFJLQQODJZBAB-AWHUVQKJSA-N. The full InChI is InChI=1S/C39H44Cl2FN9OS.C29H32ClF4N7.C28H31ClFN7.C26H21Cl2N7/c1-22-5-6-31(35(42)34(22)41)46-36-23(15-43)16-44-37-28(36)13-24(14-30(37)40)45-38(29-21-53-33-18-49(10-9-27(29)33)26-19-52-20-26)32-17-51(48-47-32)25-7-11-50(12-8-25)39(2,3)4;1-8-17-13-35-25-20(24(17)36-15-28(6,7)29(32,33)34)11-18(12-21(25)30)38-26(19-9-10-23(31)37-16(19)2)22-14-41(40-39-22)27(3,4)5;1-6-17-13-31-26-21(25(17)32-15-28(3,4)5)11-18(12-22(26)29)34-27(20-9-10-24(30)33-16(20)2)23-14-37(36-35-23)19-7-8-19;1-3-16-13-30-25-21(24(16)32-18-7-4-6-17(27)10-18)11-19(12-22(25)28)33-26(23-14-31-35-34-23)20-8-5-9-29-15(20)2/h5-6,13-14,16-17,21,25-26,38,45,47-48H,7-12,18-20H2,1-4H3,(H,44,46);1,9-14,26,38-40H,15H2,2-7H3,(H,35,36);1,9-14,19,27,34-36H,7-8,15H2,2-5H3,(H,31,32);1,4-14,26,31,33-35H,2H3,(H,30,32)/t38-;26-;27-;26-/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-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 2389.35 g/mol, XLogP of 26.06, 28 rotatable bonds, 17 hydrogen bond donors, and 32 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-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(3-chlorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 157141292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).