3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

C116H127Cl3F6N32O3 — CID 157255973

About 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (PubChem CID 157255973) has the molecular formula C116H127Cl3F6N32O3 and a molecular weight of 2237.86 g/mol. Its IUPAC name is 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
• PubChem CID: 157255973
• Molecular Formula: C116H127Cl3F6N32O3
• Molecular Weight: 2237.86 g/mol
• Exact Mass: 2234.97
• IUPAC Name: 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C4OCCCN4NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnn4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCCO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C31H34FN9O.C29H29ClF3N9.C28H31ClFN7O.C28H33ClFN7O/c1-6-19-15-35-27-20(14-33)12-21(13-23(27)26(19)36-17-30(3,4)5)38-28(22-8-9-25(32)37-18(22)2)24-16-41(40-39-24)31(29(34)42)10-7-11-31;1-5-17-13-34-25-19(24(17)35-16-27(2,3)4)11-18(12-21(25)30)38-26(20-14-37-42-23(20)7-6-10-36-42)22-15-41(40-39-22)28(8-9-28)29(31,32)33;1-6-17-14-31-24-20(23(17)32-15-28(3,4)5)12-18(13-21(24)29)34-25(19-8-9-22(30)33-16(19)2)26-27-37(36-35-26)10-7-11-38-27;1-6-18-14-31-26-21(25(18)32-16-28(3,4)5)12-19(13-22(26)29)34-27(20-8-9-24(30)33-17(20)2)23-15-37(36-35-23)10-7-11-38/h1,8-9,12-13,15-16,28,38-40H,7,10-11,17H2,2-5H3,(H2,34,42)(H,35,36);1,6-7,10-15,26,38-40H,8-9,16H2,2-4H3,(H,34,35);1,8-9,12-14,25,34-36H,7,10-11,15H2,2-5H3,(H,31,32);1,8-9,12-15,27,34-36,38H,7,10-11,16H2,2-5H3,(H,31,32)/t28-;26-;25-;27-/m0000/s1
• InChIKey: AWWYYPBQVQKPAP-GHSIFSHFSA-N
• XLogP: 20.01
• TPSA: 422.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2237.86
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	18
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 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (CID 157255973) is 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C4OCCCN4NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnn4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCCO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The InChIKey is AWWYYPBQVQKPAP-GHSIFSHFSA-N. The full InChI is InChI=1S/C31H34FN9O.C29H29ClF3N9.C28H31ClFN7O.C28H33ClFN7O/c1-6-19-15-35-27-20(14-33)12-21(13-23(27)26(19)36-17-30(3,4)5)38-28(22-8-9-25(32)37-18(22)2)24-16-41(40-39-24)31(29(34)42)10-7-11-31;1-5-17-13-34-25-19(24(17)35-16-27(2,3)4)11-18(12-21(25)30)38-26(20-14-37-42-23(20)7-6-10-36-42)22-15-41(40-39-22)28(8-9-28)29(31,32)33;1-6-17-14-31-24-20(23(17)32-15-28(3,4)5)12-18(13-21(24)29)34-25(19-8-9-22(30)33-16(19)2)26-27-37(36-35-26)10-7-11-38-27;1-6-18-14-31-26-21(25(18)32-16-28(3,4)5)12-19(13-22(26)29)34-27(20-8-9-24(30)33-17(20)2)23-15-37(36-35-23)10-7-11-38/h1,8-9,12-13,15-16,28,38-40H,7,10-11,17H2,2-5H3,(H2,34,42)(H,35,36);1,6-7,10-15,26,38-40H,8-9,16H2,2-4H3,(H,34,35);1,8-9,12-14,25,34-36H,7,10-11,15H2,2-5H3,(H,31,32);1,8-9,12-15,27,34-36,38H,7,10-11,16H2,2-5H3,(H,31,32)/t28-;26-;25-;27-/m0000/s1.

What are the key properties of 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 2237.86 g/mol, XLogP of 20.01, 30 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]propan-1-ol;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(2,5,6,7-tetrahydro-1H-triazolo[5,1-b][1,3]oxazin-3-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 157255973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).