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

C32H37FN8O5 — CID 167526289

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

benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 167526289) has the molecular formula C32H37FN8O5 and a molecular weight of 632.70 g/mol. Its IUPAC name is benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)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-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 167526289
• Molecular Formula: C32H37FN8O5
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.29
• IUPAC Name: benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: COc1cccc(F)c1NC(=O)c1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c1N
• InChI: InChI=1S/C32H37FN8O5/c1-39-15-7-10-23(39)20-45-31-37-28(30(42)36-27-24(33)11-6-12-25(27)44-2)26(35)29(38-31)40-16-17-41(22(18-40)13-14-34)32(43)46-19-21-8-4-3-5-9-21/h3-6,8-9,11-12,22-23H,7,10,13,15-20,35H2,1-2H3,(H,36,42)/t22-,23-/m0/s1
• InChIKey: JXHPPIYLPKTZBI-GOTSBHOMSA-N
• XLogP: 3.67
• TPSA: 159.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)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-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 167526289) is benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)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-[(2-fluoro-6-methoxyphenyl)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-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is COc1cccc(F)c1NC(=O)c1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c1N.

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

The InChIKey is JXHPPIYLPKTZBI-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H37FN8O5/c1-39-15-7-10-23(39)20-45-31-37-28(30(42)36-27-24(33)11-6-12-25(27)44-2)26(35)29(38-31)40-16-17-41(22(18-40)13-14-34)32(43)46-19-21-8-4-3-5-9-21/h3-6,8-9,11-12,22-23H,7,10,13,15-20,35H2,1-2H3,(H,36,42)/t22-,23-/m0/s1.

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

benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 632.70 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167526289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).