3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile

C124H115FN22O5 — CID 159072737

About 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile

3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile (PubChem CID 159072737) has the molecular formula C124H115FN22O5 and a molecular weight of 2012.43 g/mol. Its IUPAC name is 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile
• PubChem CID: 159072737
• Molecular Formula: C124H115FN22O5
• Molecular Weight: 2012.43 g/mol
• Exact Mass: 2010.94
• IUPAC Name: 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile
• SMILES: CN1CC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(N)nc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccnc(F)c4)CC3)c3cnccc3c2)c1.O=C(C1CC1)N1CCC(Nc2cc(-c3ccccc3)cc3ccncc23)CC1
• InChI: InChI=1S/C27H22FN5O.C27H24N6O.C26H27N5O.C24H25N3O.C20H17N3O/c28-26-15-21(5-9-31-26)27(34)33-10-6-23(7-11-33)32-25-14-22(13-20-4-8-30-17-24(20)25)19-3-1-2-18(12-19)16-29;28-15-18-2-1-3-19(12-18)22-13-20-6-9-30-17-24(20)25(14-22)32-23-7-10-33(11-8-23)27(34)21-4-5-26(29)31-16-21;1-30-16-22(17-30)26(32)31-9-6-23(7-10-31)29-25-13-21(12-20-5-8-28-15-24(20)25)19-4-2-3-18(11-19)14-27;28-24(18-6-7-18)27-12-9-21(10-13-27)26-23-15-20(17-4-2-1-3-5-17)14-19-8-11-25-16-22(19)23;1-23-12-18(13-23)24-20-9-17(8-16-5-6-22-11-19(16)20)15-4-2-3-14(7-15)10-21/h1-5,8-9,12-15,17,23,32H,6-7,10-11H2;1-6,9,12-14,16-17,23,32H,7-8,10-11H2,(H2,29,31);2-5,8,11-13,15,22-23,29H,6-7,9-10,16-17H2,1H3;1-5,8,11,14-16,18,21,26H,6-7,9-10,12-13H2;2-9,11,18H,12-13H2,1H3
• InChIKey: JZWIXSBNMKLYPK-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 356.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.43
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile?

The IUPAC name of 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile (CID 159072737) is 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile?

The canonical SMILES for 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile is CN1CC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(N)nc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccnc(F)c4)CC3)c3cnccc3c2)c1.O=C(C1CC1)N1CCC(Nc2cc(-c3ccccc3)cc3ccncc23)CC1.

What is the InChIKey of 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile?

The InChIKey is JZWIXSBNMKLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O.C27H24N6O.C26H27N5O.C24H25N3O.C20H17N3O/c28-26-15-21(5-9-31-26)27(34)33-10-6-23(7-11-33)32-25-14-22(13-20-4-8-30-17-24(20)25)19-3-1-2-18(12-19)16-29;28-15-18-2-1-3-19(12-18)22-13-20-6-9-30-17-24(20)25(14-22)32-23-7-10-33(11-8-23)27(34)21-4-5-26(29)31-16-21;1-30-16-22(17-30)26(32)31-9-6-23(7-10-31)29-25-13-21(12-20-5-8-28-15-24(20)25)19-4-2-3-18(11-19)14-27;28-24(18-6-7-18)27-12-9-21(10-13-27)26-23-15-20(17-4-2-1-3-5-17)14-19-8-11-25-16-22(19)23;1-23-12-18(13-23)24-20-9-17(8-16-5-6-22-11-19(16)20)15-4-2-3-14(7-15)10-21/h1-5,8-9,12-15,17,23,32H,6-7,10-11H2;1-6,9,12-14,16-17,23,32H,7-8,10-11H2,(H2,29,31);2-5,8,11-13,15,22-23,29H,6-7,9-10,16-17H2,1H3;1-5,8,11,14-16,18,21,26H,6-7,9-10,12-13H2;2-9,11,18H,12-13H2,1H3.

What are the key properties of 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile?

3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2012.43 g/mol, XLogP of 21.41, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159072737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).