8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine

C122H119Cl5F7N29O — CID 162075890

About 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine

8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine (PubChem CID 162075890) has the molecular formula C122H119Cl5F7N29O and a molecular weight of 2319.76 g/mol. Its IUPAC name is 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine
• PubChem CID: 162075890
• Molecular Formula: C122H119Cl5F7N29O
• Molecular Weight: 2319.76 g/mol
• Exact Mass: 2315.86
• IUPAC Name: 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3CC)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3cccc4ccncc34)cc2c1NCC(C)(C)C.[2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CCC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(Nc3cccc(Cl)c3OC)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C32H33ClFN7.C31H30ClFN8.C30H32ClF4N7.C29H24Cl2FN7O/c1-5-20-15-36-29-24(28(20)37-19-31(2,3)4)13-22(14-26(29)33)38-30(23-8-6-7-21-9-12-35-16-25(21)23)27-17-41(40-39-27)32(18-34)10-11-32;1-2-6-26(19-7-4-3-5-8-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-9-12-28(33)35-16-20)27-18-41(40-39-27)23-10-11-23;1-6-17-14-36-26-20(25(17)37-16-28(3,4)5)12-18(13-21(26)31)38-27(19-8-9-24(32)39-22(19)7-2)23-15-42(41-40-23)29(10-11-29)30(33,34)35;1-3-16-13-34-28-20(26(16)36-23-6-4-5-21(30)29(23)40-2)11-18(12-22(28)31)35-27(17-7-10-25(32)33-14-17)24-15-39(38-37-24)19-8-9-19/h1,6-9,12-17,30,38-40H,10-11,18-19H2,2-4H3,(H,36,37);3-5,7-9,12-14,16-18,23,26,30,37,39-40H,2,6,10-11H2,1H3,(H,36,38);1,8-9,12-15,27,38,40-41H,7,10-11,16H2,2-5H3,(H,36,37);1,4-7,10-15,19,27,35,37-38H,8-9H2,2H3,(H,34,36)/t30-;;2*27-/m0.01/s1/i;30D;;27D
• InChIKey: ZBRUKHVFBSSYDK-SVJBOFMHSA-N
• XLogP: 26.56
• TPSA: 341.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.76
LogP ≤ 5	26.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine (CID 162075890) is 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3CC)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3cccc4ccncc34)cc2c1NCC(C)(C)C.[2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CCC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(Nc3cccc(Cl)c3OC)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.

What is the InChIKey of 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine?

The InChIKey is ZBRUKHVFBSSYDK-SVJBOFMHSA-N. The full InChI is InChI=1S/C32H33ClFN7.C31H30ClFN8.C30H32ClF4N7.C29H24Cl2FN7O/c1-5-20-15-36-29-24(28(20)37-19-31(2,3)4)13-22(14-26(29)33)38-30(23-8-6-7-21-9-12-35-16-25(21)23)27-17-41(40-39-27)32(18-34)10-11-32;1-2-6-26(19-7-4-3-5-8-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-9-12-28(33)35-16-20)27-18-41(40-39-27)23-10-11-23;1-6-17-14-36-26-20(25(17)37-16-28(3,4)5)12-18(13-21(26)31)38-27(19-8-9-24(32)39-22(19)7-2)23-15-42(41-40-23)29(10-11-29)30(33,34)35;1-3-16-13-34-28-20(26(16)36-23-6-4-5-21(30)29(23)40-2)11-18(12-22(28)31)35-27(17-7-10-25(32)33-14-17)24-15-39(38-37-24)19-8-9-19/h1,6-9,12-17,30,38-40H,10-11,18-19H2,2-4H3,(H,36,37);3-5,7-9,12-14,16-18,23,26,30,37,39-40H,2,6,10-11H2,1H3,(H,36,38);1,8-9,12-15,27,38,40-41H,7,10-11,16H2,2-5H3,(H,36,37);1,4-7,10-15,19,27,35,37-38H,8-9H2,2H3,(H,34,36)/t30-;;2*27-/m0.01/s1/i;30D;;27D.

What are the key properties of 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine?

8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine has a molecular weight of 2319.76 g/mol, XLogP of 26.56, 34 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-(3-chloro-2-methoxyphenyl)-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-(1-phenylbutylamino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-6-N-[(S)-(2-ethyl-6-fluoro-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]quinoline-4,6-diamine is sourced from PubChem (CID 162075890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).