8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C125H118Cl4F7N31 — CID 159039016

About 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 159039016) has the molecular formula C125H118Cl4F7N31 and a molecular weight of 2330.34 g/mol. Its IUPAC name is 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 159039016
• Molecular Formula: C125H118Cl4F7N31
• Molecular Weight: 2330.34 g/mol
• Exact Mass: 2326.89
• IUPAC Name: 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cncc(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(c5ccccc5)NN4)c4cccnc4)cc23)cc1F.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1
• InChI: InChI=1S/C33H33ClF3N7.C31H32ClF3N8.C31H30ClN7.C30H23ClFN9/c1-6-20-16-39-29-24(28(20)40-18-31(3,4)5)12-22(13-25(29)34)41-30(23-9-7-8-21-15-38-14-19(2)27(21)23)26-17-44(43-42-26)32(10-11-32)33(35,36)37;1-6-18-15-37-26-22(25(18)38-17-29(2,3)4)13-19(14-23(26)32)39-27(20-7-11-36-28-21(20)8-12-42(28)5)24-16-43(41-40-24)30(9-10-30)31(33,34)35;1-3-20-18-34-31-25(29(20)36-27(4-2)21-9-6-5-7-10-21)15-23(16-26(31)32)35-30(22-11-8-14-33-17-22)28-19-39(38-37-28)24-12-13-24;1-18-26(32)12-22(16-35-18)38-28-20(13-33)15-36-30-24(28)10-21(11-25(30)31)37-29(19-6-5-9-34-14-19)27-17-41(40-39-27)23-7-3-2-4-8-23/h1,7-9,12-17,30,41-43H,10-11,18H2,2-5H3,(H,39,40);1,7-8,11-16,27,39-41H,9-10,17H2,2-5H3,(H,37,38);1,5-11,14-19,24,27,30,35,37-38H,4,12-13H2,2H3,(H,34,36);2-12,14-17,29,37,39-40H,1H3,(H,36,38)/t30-;27-;27-,30-;29-/m0010/s1/i;;30D
• InChIKey: JVUWWQVEDJSPGN-ZUUKXVIESA-N
• XLogP: 26.80
• TPSA: 350.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2330.34
LogP ≤ 5	26.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 159039016) is 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cncc(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(c5ccccc5)NN4)c4cccnc4)cc23)cc1F.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1.

What is the InChIKey of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is JVUWWQVEDJSPGN-ZUUKXVIESA-N. The full InChI is InChI=1S/C33H33ClF3N7.C31H32ClF3N8.C31H30ClN7.C30H23ClFN9/c1-6-20-16-39-29-24(28(20)40-18-31(3,4)5)12-22(13-25(29)34)41-30(23-9-7-8-21-15-38-14-19(2)27(21)23)26-17-44(43-42-26)32(10-11-32)33(35,36)37;1-6-18-15-37-26-22(25(18)38-17-29(2,3)4)13-19(14-23(26)32)39-27(20-7-11-36-28-21(20)8-12-42(28)5)24-16-43(41-40-24)30(9-10-30)31(33,34)35;1-3-20-18-34-31-25(29(20)36-27(4-2)21-9-6-5-7-10-21)15-23(16-26(31)32)35-30(22-11-8-14-33-17-22)28-19-39(38-37-28)24-12-13-24;1-18-26(32)12-22(16-35-18)38-28-20(13-33)15-36-30-24(28)10-21(11-25(30)31)37-29(19-6-5-9-34-14-19)27-17-41(40-39-27)23-7-3-2-4-8-23/h1,7-9,12-17,30,41-43H,10-11,18H2,2-5H3,(H,39,40);1,7-8,11-16,27,39-41H,9-10,17H2,2-5H3,(H,37,38);1,5-11,14-19,24,27,30,35,37-38H,4,12-13H2,2H3,(H,34,36);2-12,14-17,29,37,39-40H,1H3,(H,36,38)/t30-;27-;27-,30-;29-/m0010/s1/i;;30D;.

What are the key properties of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 2330.34 g/mol, XLogP of 26.80, 30 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159039016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).