1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone

C154H163N35O6S6 — CID 159404423

About 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 159404423) has the molecular formula C154H163N35O6S6 and a molecular weight of 2792.64 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
• PubChem CID: 159404423
• Molecular Formula: C154H163N35O6S6
• Molecular Weight: 2792.64 g/mol
• Exact Mass: 2790.18
• IUPAC Name: 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
• SMILES: CC1CN(c2cc(C(=O)Cc3cc4cc(-c5cnc(N(C)C)s5)ccc4cn3)ccn2)C1.CN(C)c1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc(N(C)C)s5)ccc4cn3)ccn2)CC1.CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1.CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C(C)C)CC5)c4)cc3c2)s1.CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)s1
• InChI: InChI=1S/C27H30N6OS.2C26H28N6OS.2C25H26N6OS.C25H25N5OS/c1-18(2)32-8-10-33(11-9-32)26-14-19(6-7-29-26)24(34)15-23-13-22-12-20(4-5-21(22)16-30-23)25-17-31-27(28-3)35-25;1-30(2)22-15-32(16-22)25-11-17(7-8-27-25)23(33)12-21-10-20-9-18(5-6-19(20)13-28-21)24-14-29-26(34-24)31(3)4;1-30(2)26-29-17-24(34-26)19-4-5-20-16-28-22(13-21(20)12-19)15-23(33)18-6-7-27-25(14-18)32-10-8-31(3)9-11-32;1-26-25-29-13-23(33-25)17-4-5-18-12-28-20(9-19(18)8-17)11-22(32)16-6-7-27-24(10-16)31-14-21(15-31)30(2)3;1-26-25-29-16-23(33-25)18-3-4-19-15-28-21(12-20(19)11-18)14-22(32)17-5-6-27-24(13-17)31-9-7-30(2)8-10-31;1-16-14-30(15-16)24-10-17(6-7-26-24)22(31)11-21-9-20-8-18(4-5-19(20)12-27-21)23-13-28-25(32-23)29(2)3/h4-7,12-14,16-18H,8-11,15H2,1-3H3,(H,28,31);5-11,13-14,22H,12,15-16H2,1-4H3;4-7,12-14,16-17H,8-11,15H2,1-3H3;4-10,12-13,21H,11,14-15H2,1-3H3,(H,26,29);3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,26,29);4-10,12-13,16H,11,14-15H2,1-3H3
• InChIKey: LNTQNFNYQQCWPE-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 415.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 47
• Rotatable Bonds: 39
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2792.64
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

The IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 159404423) is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone.

What is the SMILES notation for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

The canonical SMILES for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone is CC1CN(c2cc(C(=O)Cc3cc4cc(-c5cnc(N(C)C)s5)ccc4cn3)ccn2)C1.CN(C)c1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc(N(C)C)s5)ccc4cn3)ccn2)CC1.CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1.CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C(C)C)CC5)c4)cc3c2)s1.CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)s1.

What is the InChIKey of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

The InChIKey is LNTQNFNYQQCWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS.2C26H28N6OS.2C25H26N6OS.C25H25N5OS/c1-18(2)32-8-10-33(11-9-32)26-14-19(6-7-29-26)24(34)15-23-13-22-12-20(4-5-21(22)16-30-23)25-17-31-27(28-3)35-25;1-30(2)22-15-32(16-22)25-11-17(7-8-27-25)23(33)12-21-10-20-9-18(5-6-19(20)13-28-21)24-14-29-26(34-24)31(3)4;1-30(2)26-29-17-24(34-26)19-4-5-20-16-28-22(13-21(20)12-19)15-23(33)18-6-7-27-25(14-18)32-10-8-31(3)9-11-32;1-26-25-29-13-23(33-25)17-4-5-18-12-28-20(9-19(18)8-17)11-22(32)16-6-7-27-24(10-16)31-14-21(15-31)30(2)3;1-26-25-29-16-23(33-25)18-3-4-19-15-28-21(12-20(19)11-18)14-22(32)17-5-6-27-24(13-17)31-9-7-30(2)8-10-31;1-16-14-30(15-16)24-10-17(6-7-26-24)22(31)11-21-9-20-8-18(4-5-19(20)12-27-21)23-13-28-25(32-23)29(2)3/h4-7,12-14,16-18H,8-11,15H2,1-3H3,(H,28,31);5-11,13-14,22H,12,15-16H2,1-4H3;4-7,12-14,16-17H,8-11,15H2,1-3H3;4-10,12-13,21H,11,14-15H2,1-3H3,(H,26,29);3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,26,29);4-10,12-13,16H,11,14-15H2,1-3H3.

What are the key properties of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 2792.64 g/mol, XLogP of 25.39, 39 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(dimethylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 159404423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).