benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C38H42N8O4 — CID 167526269

About benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 167526269) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 167526269
• Molecular Formula: C38H42N8O4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.33
• IUPAC Name: benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc(C(=O)Nc2cccc3cccc(C4CC4)c23)c(N)c(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1
• InChI: InChI=1S/C38H42N8O4/c1-44-19-7-12-29(44)24-49-37-42-34(36(47)41-31-14-6-11-27-10-5-13-30(32(27)31)26-15-16-26)33(40)35(43-37)45-20-21-46(28(22-45)17-18-39)38(48)50-23-25-8-3-2-4-9-25/h2-6,8-11,13-14,26,28-29H,7,12,15-17,19-24,40H2,1H3,(H,41,47)/t28-,29-/m0/s1
• InChIKey: XKAVUEBYACXIDY-VMPREFPWSA-N
• XLogP: 5.56
• TPSA: 149.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 167526269) is benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(C(=O)Nc2cccc3cccc(C4CC4)c23)c(N)c(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1.

What is the InChIKey of benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is XKAVUEBYACXIDY-VMPREFPWSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-44-19-7-12-29(44)24-49-37-42-34(36(47)41-31-14-6-11-27-10-5-13-30(32(27)31)26-15-16-26)33(40)35(43-37)45-20-21-46(28(22-45)17-18-39)38(48)50-23-25-8-3-2-4-9-25/h2-6,8-11,13-14,26,28-29H,7,12,15-17,19-24,40H2,1H3,(H,41,47)/t28-,29-/m0/s1.

What are the key properties of benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 674.81 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167526269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).