benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate

C38H43N7O5 — CID 156812031

About benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156812031) has the molecular formula C38H43N7O5 and a molecular weight of 677.81 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 156812031
• Molecular Formula: C38H43N7O5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.33
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C(C)C)n2)c2ccccc2c1
• InChI: InChI=1S/C38H43N7O5/c1-26(2)44-17-9-13-30(44)25-49-37-41-34(36(46)40-33-21-31(48-3)20-28-12-7-8-14-32(28)33)22-35(42-37)43-18-19-45(29(23-43)15-16-39)38(47)50-24-27-10-5-4-6-11-27/h4-8,10-12,14,20-22,26,29-30H,9,13,15,17-19,23-25H2,1-3H3,(H,40,46)/t29-,30-/m0/s1
• InChIKey: KPPZEIUKVQXYTC-KYJUHHDHSA-N
• XLogP: 5.88
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156812031) is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C(C)C)n2)c2ccccc2c1.

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

The InChIKey is KPPZEIUKVQXYTC-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H43N7O5/c1-26(2)44-17-9-13-30(44)25-49-37-41-34(36(46)40-33-21-31(48-3)20-28-12-7-8-14-32(28)33)22-35(42-37)43-18-19-45(29(23-43)15-16-39)38(47)50-24-27-10-5-4-6-11-27/h4-8,10-12,14,20-22,26,29-30H,9,13,15,17-19,23-25H2,1-3H3,(H,40,46)/t29-,30-/m0/s1.

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

benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 677.81 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156812031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).