1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine

C114H131Cl4F3N30O5 — CID 158150214

About 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine

1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine (PubChem CID 158150214) has the molecular formula C114H131Cl4F3N30O5 and a molecular weight of 2200.31 g/mol. Its IUPAC name is 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine
• PubChem CID: 158150214
• Molecular Formula: C114H131Cl4F3N30O5
• Molecular Weight: 2200.31 g/mol
• Exact Mass: 2196.96
• IUPAC Name: 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(OC)N(C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(OC)N(C)NN3)c3ccc(OC)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C30H34ClFN8O.C29H32ClFN8O.C28H34ClN7O2.C27H31ClFN7O/c1-6-18-14-34-26-21(25(18)35-16-29(3,4)5)12-19(13-22(26)31)37-27(20-8-9-24(32)36-17(20)2)23-15-40(39-38-23)30(28(33)41)10-7-11-30;1-6-17-13-33-25-20(24(17)34-15-28(3,4)5)11-18(12-21(25)30)36-26(19-7-8-23(31)35-16(19)2)22-14-39(38-37-22)29(9-10-29)27(32)40;1-9-17-14-30-24-20(23(17)31-15-28(3,4)5)12-18(13-21(24)29)33-25(26-27(38-8)36(6)35-34-26)19-10-11-22(37-7)32-16(19)2;1-8-16-13-30-23-19(22(16)31-14-27(3,4)5)11-17(12-20(23)28)33-24(18-9-10-21(29)32-15(18)2)25-26(37-7)36(6)35-34-25/h1,8-9,12-15,27,37-39H,7,10-11,16H2,2-5H3,(H2,33,41)(H,34,35);1,7-8,11-14,26,36-38H,9-10,15H2,2-5H3,(H2,32,40)(H,33,34);1,10-14,25,33-35H,15H2,2-8H3,(H,30,31);1,9-13,24,33-35H,14H2,2-7H3,(H,30,31)/t27-;26-;25-;24-/m0000/s1
• InChIKey: FUZYZQIKTYZDDE-RYARHYFSSA-N
• XLogP: 19.46
• TPSA: 422.43 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.31
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

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 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

The IUPAC name of 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine (CID 158150214) is 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine.

What is the SMILES notation for 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

The canonical SMILES for 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(OC)N(C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(OC)N(C)NN3)c3ccc(OC)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

The InChIKey is FUZYZQIKTYZDDE-RYARHYFSSA-N. The full InChI is InChI=1S/C30H34ClFN8O.C29H32ClFN8O.C28H34ClN7O2.C27H31ClFN7O/c1-6-18-14-34-26-21(25(18)35-16-29(3,4)5)12-19(13-22(26)31)37-27(20-8-9-24(32)36-17(20)2)23-15-40(39-38-23)30(28(33)41)10-7-11-30;1-6-17-13-33-25-20(24(17)34-15-28(3,4)5)11-18(12-21(25)30)36-26(19-7-8-23(31)35-16(19)2)22-14-39(38-37-22)29(9-10-29)27(32)40;1-9-17-14-30-24-20(23(17)31-15-28(3,4)5)12-18(13-21(24)29)33-25(26-27(38-8)36(6)35-34-26)19-10-11-22(37-7)32-16(19)2;1-8-16-13-30-23-19(22(16)31-14-27(3,4)5)11-17(12-20(23)28)33-24(18-9-10-21(29)32-15(18)2)25-26(37-7)36(6)35-34-25/h1,8-9,12-15,27,37-39H,7,10-11,16H2,2-5H3,(H2,33,41)(H,34,35);1,7-8,11-14,26,36-38H,9-10,15H2,2-5H3,(H2,32,40)(H,33,34);1,10-14,25,33-35H,15H2,2-8H3,(H,30,31);1,9-13,24,33-35H,14H2,2-7H3,(H,30,31)/t27-;26-;25-;24-/m0000/s1.

What are the key properties of 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine has a molecular weight of 2200.31 g/mol, XLogP of 19.46, 31 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]cyclobutane-1-carboxamide;1-[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]cyclopropane-1-carboxamide;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methoxy-3-methyl-1,2-dihydrotriazol-5-yl)-(6-methoxy-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine is sourced from PubChem (CID 158150214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).