2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid

C98H134N16O16S2 — CID 159694603

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 159694603) has the molecular formula C98H134N16O16S2 and a molecular weight of 1856.38 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 159694603
• Molecular Formula: C98H134N16O16S2
• Molecular Weight: 1856.38 g/mol
• Exact Mass: 1854.96
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCNCC2)nc1
• InChI: InChI=1S/C32H40N4O5S.C22H24N4OS.C18H27N3O4.C16H23N3O4.C10H20N2O2/c1-31(2,3)40-29(38)35-25-10-9-22(27-8-7-15-42-27)17-23(25)18-26(37)24-19-33-28(34-20-24)16-21-11-13-36(14-12-21)30(39)41-32(4,5)6;23-19-4-3-16(21-2-1-9-28-21)11-17(19)12-20(27)18-13-25-22(26-14-18)10-15-5-7-24-8-6-15;1-5-24-16(22)14-11-19-15(20-12-14)10-13-6-8-21(9-7-13)17(23)25-18(2,3)4;1-16(2,3)23-15(22)19-6-4-11(5-7-19)8-13-17-9-12(10-18-13)14(20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h7-10,15,17,19-21H,11-14,16,18H2,1-6H3,(H,35,38);1-4,9,11,13-15,24H,5-8,10,12,23H2;11-13H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3,(H,20,21);8H,4-7,11H2,1-3H3
• InChIKey: MWVRZOZYVYLCIY-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 421.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.38
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (CID 159694603) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCNCC2)nc1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

The InChIKey is MWVRZOZYVYLCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S.C22H24N4OS.C18H27N3O4.C16H23N3O4.C10H20N2O2/c1-31(2,3)40-29(38)35-25-10-9-22(27-8-7-15-42-27)17-23(25)18-26(37)24-19-33-28(34-20-24)16-21-11-13-36(14-12-21)30(39)41-32(4,5)6;23-19-4-3-16(21-2-1-9-28-21)11-17(19)12-20(27)18-13-25-22(26-14-18)10-15-5-7-24-8-6-15;1-5-24-16(22)14-11-19-15(20-12-14)10-13-6-8-21(9-7-13)17(23)25-18(2,3)4;1-16(2,3)23-15(22)19-6-4-11(5-7-19)8-13-17-9-12(10-18-13)14(20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h7-10,15,17,19-21H,11-14,16,18H2,1-6H3,(H,35,38);1-4,9,11,13-15,24H,5-8,10,12,23H2;11-13H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3,(H,20,21);8H,4-7,11H2,1-3H3.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 1856.38 g/mol, XLogP of 17.47, 20 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159694603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).