8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C124H131Cl2F2N31O2S — CID 161219473

About 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 161219473) has the molecular formula C124H131Cl2F2N31O2S and a molecular weight of 2228.60 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 161219473
• Molecular Formula: C124H131Cl2F2N31O2S
• Molecular Weight: 2228.60 g/mol
• Exact Mass: 2226.02
• IUPAC Name: 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3C(=O)NC4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C33H31N9.C32H38ClN7OS.C31H32N8O.C28H30ClF2N7/c1-5-21-17-37-30-23(15-34)13-24(14-27(30)29(21)38-20-32(2,3)4)39-31(26-8-6-7-22-16-36-12-9-25(22)26)28-18-42(41-40-28)33(19-35)10-11-33;1-5-19-12-34-30-24(29(19)35-18-32(2,3)4)10-20(11-26(30)33)36-31(27-13-40(38-37-27)21-6-7-21)25-17-42-28-14-39(9-8-23(25)28)22-15-41-16-22;1-5-18-14-33-28-20(13-32)11-21(12-24(28)27(18)35-17-31(2,3)4)36-29(25-16-39(38-37-25)22-9-10-22)23-8-6-7-19-15-34-30(40)26(19)23;1-6-16-12-32-26-19(25(16)33-14-28(3,4)5)9-17(10-20(26)29)35-27(18-7-8-24(31)34-15(18)2)22-13-38(37-36-22)23-11-21(23)30/h1,6-9,12-14,16-18,31,39-41H,10-11,20H2,2-4H3,(H,37,38);1,10-13,17,21-22,31,36-38H,6-9,14-16,18H2,2-4H3,(H,34,35);1,6-8,11-12,14,16,22,29,36-38H,9-10,15,17H2,2-4H3,(H,33,35)(H,34,40);1,7-10,12-13,21,23,27,35-37H,11,14H2,2-5H3,(H,32,33)/t2*31-;29-;21?,23?,27-/m0000/s1
• InChIKey: UXHVQABYMKIATA-WNHBVFGFSA-N
• XLogP: 20.97
• TPSA: 395.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.60
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	17
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 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 161219473) is 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3C(=O)NC4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is UXHVQABYMKIATA-WNHBVFGFSA-N. The full InChI is InChI=1S/C33H31N9.C32H38ClN7OS.C31H32N8O.C28H30ClF2N7/c1-5-21-17-37-30-23(15-34)13-24(14-27(30)29(21)38-20-32(2,3)4)39-31(26-8-6-7-22-16-36-12-9-25(22)26)28-18-42(41-40-28)33(19-35)10-11-33;1-5-19-12-34-30-24(29(19)35-18-32(2,3)4)10-20(11-26(30)33)36-31(27-13-40(38-37-27)21-6-7-21)25-17-42-28-14-39(9-8-23(25)28)22-15-41-16-22;1-5-18-14-33-28-20(13-32)11-21(12-24(28)27(18)35-17-31(2,3)4)36-29(25-16-39(38-37-25)22-9-10-22)23-8-6-7-19-15-34-30(40)26(19)23;1-6-16-12-32-26-19(25(16)33-14-28(3,4)5)9-17(10-20(26)29)35-27(18-7-8-24(31)34-15(18)2)22-13-38(37-36-22)23-11-21(23)30/h1,6-9,12-14,16-18,31,39-41H,10-11,20H2,2-4H3,(H,37,38);1,10-13,17,21-22,31,36-38H,6-9,14-16,18H2,2-4H3,(H,34,35);1,6-8,11-12,14,16,22,29,36-38H,9-10,15,17H2,2-4H3,(H,33,35)(H,34,40);1,7-10,12-13,21,23,27,35-37H,11,14H2,2-5H3,(H,32,33)/t2*31-;29-;21?,23?,27-/m0000/s1.

What are the key properties of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2228.60 g/mol, XLogP of 20.97, 29 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(2-fluorocyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyanocyclopropyl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 161219473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).