(5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C146H141F2N31O14S6 — CID 158474611

About (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158474611) has the molecular formula C146H141F2N31O14S6 and a molecular weight of 2784.33 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158474611
• Molecular Formula: C146H141F2N31O14S6
• Molecular Weight: 2784.33 g/mol
• Exact Mass: 2781.96
• IUPAC Name: (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: COc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12.COc1cccc2ccc(CN[C@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12.Cc1cc(CN[C@@H]2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)C2)c2ccccc2n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5cc(F)ccc5n4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@H](NCc4ccc5cc(F)ccc5n4)C3)n2)S1
• InChI: InChI=1S/2C25H25N5O3S.2C24H22FN5O2S.C24H24N6O2S.C24H23N5O2S/c2*1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22;2*25-16-4-6-20-15(10-16)3-5-18(28-20)13-27-19-2-1-9-30(14-19)24-26-8-7-17(29-24)11-22-21(31)12-23(32)33-22;1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21;30-21-13-23(31)32-22(21)12-17-9-10-25-24(28-17)29-11-3-5-19(15-29)26-14-18-8-7-16-4-1-2-6-20(16)27-18/h2*2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3;2*3-8,10-11,19,27H,1-2,9,12-14H2;2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32);1-2,4,6-10,12,19,26H,3,5,11,13-15H2/b2*22-12-;2*22-11-;21-12-;22-12-/t4*19-;18-;19-/m101011/s1
• InChIKey: HGTXFIRREISQFJ-DZOCDIKKSA-N
• XLogP: 20.50
• TPSA: 558.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 50
• Rotatable Bonds: 32
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2784.33
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158474611) is (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12.COc1cccc2ccc(CN[C@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12.Cc1cc(CN[C@@H]2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)C2)c2ccccc2n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5cc(F)ccc5n4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@H](NCc4ccc5cc(F)ccc5n4)C3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is HGTXFIRREISQFJ-DZOCDIKKSA-N. The full InChI is InChI=1S/2C25H25N5O3S.2C24H22FN5O2S.C24H24N6O2S.C24H23N5O2S/c2*1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22;2*25-16-4-6-20-15(10-16)3-5-18(28-20)13-27-19-2-1-9-30(14-19)24-26-8-7-17(29-24)11-22-21(31)12-23(32)33-22;1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21;30-21-13-23(31)32-22(21)12-17-9-10-25-24(28-17)29-11-3-5-19(15-29)26-14-18-8-7-16-4-1-2-6-20(16)27-18/h2*2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3;2*3-8,10-11,19,27H,1-2,9,12-14H2;2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32);1-2,4,6-10,12,19,26H,3,5,11,13-15H2/b2*22-12-;2*22-11-;21-12-;22-12-/t4*19-;18-;19-/m101011/s1.

What are the key properties of (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2784.33 g/mol, XLogP of 20.50, 32 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158474611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).