2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid

C116H132N16O10S3 — CID 159705163

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 159705163) has the molecular formula C116H132N16O10S3 and a molecular weight of 2006.63 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 159705163
• Molecular Formula: C116H132N16O10S3
• Molecular Weight: 2006.63 g/mol
• Exact Mass: 2004.95
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C)CC2)nc1.CN1CCC(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1.CN1CCC(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1.CN1CCC(Cc2ncc(C(=O)O)cn2)(c2ccccc2)CC1
• InChI: InChI=1S/C34H38N4O3S.C29H30N4OS.C20H25N3O2.C18H21N3O2.C15H18N2O2S/c1-33(2,3)41-32(40)37-28-13-12-24(30-11-8-18-42-30)19-25(28)20-29(39)26-22-35-31(36-23-26)21-34(14-16-38(4)17-15-34)27-9-6-5-7-10-27;1-33-13-11-29(12-14-33,24-6-3-2-4-7-24)18-28-31-19-23(20-32-28)26(34)17-22-16-21(9-10-25(22)30)27-8-5-15-35-27;1-3-25-19(24)16-14-21-18(22-15-16)13-20(9-11-23(2)12-10-20)17-7-5-4-6-8-17;1-21-9-7-18(8-10-21,15-5-3-2-4-6-15)11-16-19-12-14(13-20-16)17(22)23;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h5-13,18-19,22-23H,14-17,20-21H2,1-4H3,(H,37,40);2-10,15-16,19-20H,11-14,17-18,30H2,1H3;4-8,14-15H,3,9-13H2,1-2H3;2-6,12-13H,7-11H2,1H3,(H,22,23);4-9H,16H2,1-3H3,(H,17,18)
• InChIKey: MYCRREUUNSXCEC-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 342.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.63
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid (CID 159705163) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C)CC2)nc1.CN1CCC(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1.CN1CCC(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1.CN1CCC(Cc2ncc(C(=O)O)cn2)(c2ccccc2)CC1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

The InChIKey is MYCRREUUNSXCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3S.C29H30N4OS.C20H25N3O2.C18H21N3O2.C15H18N2O2S/c1-33(2,3)41-32(40)37-28-13-12-24(30-11-8-18-42-30)19-25(28)20-29(39)26-22-35-31(36-23-26)21-34(14-16-38(4)17-15-34)27-9-6-5-7-10-27;1-33-13-11-29(12-14-33,24-6-3-2-4-7-24)18-28-31-19-23(20-32-28)26(34)17-22-16-21(9-10-25(22)30)27-8-5-15-35-27;1-3-25-19(24)16-14-21-18(22-15-16)13-20(9-11-23(2)12-10-20)17-7-5-4-6-8-17;1-21-9-7-18(8-10-21,15-5-3-2-4-6-15)11-16-19-12-14(13-20-16)17(22)23;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h5-13,18-19,22-23H,14-17,20-21H2,1-4H3,(H,37,40);2-10,15-16,19-20H,11-14,17-18,30H2,1H3;4-8,14-15H,3,9-13H2,1-2H3;2-6,12-13H,7-11H2,1H3,(H,22,23);4-9H,16H2,1-3H3,(H,17,18).

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 2006.63 g/mol, XLogP of 22.19, 26 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159705163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).