benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate

C33H34N6O5 — CID 167545975

About benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate

benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 167545975) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 167545975
• Molecular Formula: C33H34N6O5
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.26
• IUPAC Name: benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: Nc1ncc(-c2ccc(O[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc2)nc1C(=O)Cc1cnccc1N1CCOCC1
• InChI: InChI=1S/C33H34N6O5/c34-32-31(30(40)18-25-19-35-12-10-29(25)38-14-16-42-17-15-38)37-28(20-36-32)24-6-8-26(9-7-24)44-27-11-13-39(21-27)33(41)43-22-23-4-2-1-3-5-23/h1-10,12,19-20,27H,11,13-18,21-22H2,(H2,34,36)/t27-/m1/s1
• InChIKey: BUGYJTALDIIHKI-HHHXNRCGSA-N
• XLogP: 4.17
• TPSA: 133.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate (CID 167545975) is benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate is Nc1ncc(-c2ccc(O[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc2)nc1C(=O)Cc1cnccc1N1CCOCC1.

What is the InChIKey of benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is BUGYJTALDIIHKI-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H34N6O5/c34-32-31(30(40)18-25-19-35-12-10-29(25)38-14-16-42-17-15-38)37-28(20-36-32)24-6-8-26(9-7-24)44-27-11-13-39(21-27)33(41)43-22-23-4-2-1-3-5-23/h1-10,12,19-20,27H,11,13-18,21-22H2,(H2,34,36)/t27-/m1/s1.

What are the key properties of benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate?

benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167545975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).