2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate

C61H64N8O4S2 — CID 157471749

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 157471749) has the molecular formula C61H64N8O4S2 and a molecular weight of 1037.37 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate
• PubChem CID: 157471749
• Molecular Formula: C61H64N8O4S2
• Molecular Weight: 1037.37 g/mol
• Exact Mass: 1036.45
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1
• InChI: InChI=1S/C33H36N4O3S.C28H28N4OS/c1-33(2,3)40-32(39)36-28-12-11-24(30-10-7-17-41-30)19-25(28)20-29(38)26-21-34-31(35-22-26)18-23-13-15-37(16-14-23)27-8-5-4-6-9-27;29-25-9-8-21(27-7-4-14-34-27)16-22(25)17-26(33)23-18-30-28(31-19-23)15-20-10-12-32(13-11-20)24-5-2-1-3-6-24/h4-12,17,19,21-23H,13-16,18,20H2,1-3H3,(H,36,39);1-9,14,16,18-20H,10-13,15,17,29H2
• InChIKey: BVCRHPPLOVRUJB-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 156.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.37
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate (CID 157471749) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate.

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

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1.

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

The InChIKey is BVCRHPPLOVRUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S.C28H28N4OS/c1-33(2,3)40-32(39)36-28-12-11-24(30-10-7-17-41-30)19-25(28)20-29(38)26-21-34-31(35-22-26)18-23-13-15-37(16-14-23)27-8-5-4-6-9-27;29-25-9-8-21(27-7-4-14-34-27)16-22(25)17-26(33)23-18-30-28(31-19-23)15-20-10-12-32(13-11-20)24-5-2-1-3-6-24/h4-12,17,19,21-23H,13-16,18,20H2,1-3H3,(H,36,39);1-9,14,16,18-20H,10-13,15,17,29H2.

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 1037.37 g/mol, XLogP of 13.11, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-oxo-2-[2-[(1-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 157471749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).