benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate

C39H45N9O4Si — CID 175829515

About benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175829515) has the molecular formula C39H45N9O4Si and a molecular weight of 731.93 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175829515
• Molecular Formula: C39H45N9O4Si
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.34
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCc3cnn(CC[Si](C)(C)C)c3)n2)c2ccccc2c1
• InChI: InChI=1S/C39H45N9O4Si/c1-51-32-20-30-12-8-9-13-33(30)34(21-32)43-37(49)35-22-36(45-38(44-35)41-23-29-24-42-47(25-29)18-19-53(2,3)4)46-16-17-48(31(26-46)14-15-40)39(50)52-27-28-10-6-5-7-11-28/h5-13,20-22,24-25,31H,14,16-19,23,26-27H2,1-4H3,(H,43,49)(H,41,44,45)/t31-/m0/s1
• InChIKey: JAKQDSRWDDDJJW-HKBQPEDESA-N
• XLogP: 6.78
• TPSA: 150.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175829515) is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCc3cnn(CC[Si](C)(C)C)c3)n2)c2ccccc2c1.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is JAKQDSRWDDDJJW-HKBQPEDESA-N. The full InChI is InChI=1S/C39H45N9O4Si/c1-51-32-20-30-12-8-9-13-33(30)34(21-32)43-37(49)35-22-36(45-38(44-35)41-23-29-24-42-47(25-29)18-19-53(2,3)4)46-16-17-48(31(26-46)14-15-40)39(50)52-27-28-10-6-5-7-11-28/h5-13,20-22,24-25,31H,14,16-19,23,26-27H2,1-4H3,(H,43,49)(H,41,44,45)/t31-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 731.93 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175829515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).