benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate

C32H34N6O3 — CID 167592141

About benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate

benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate (PubChem CID 167592141) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate
• PubChem CID: 167592141
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate
• SMILES: CC1CCN(c2ccncc2CC(=O)c2nc(-c3ccc(CCNC(=O)OCc4ccccc4)cc3)cnc2N)C1
• InChI: InChI=1S/C32H34N6O3/c1-22-13-16-38(20-22)28-12-14-34-18-26(28)17-29(39)30-31(33)36-19-27(37-30)25-9-7-23(8-10-25)11-15-35-32(40)41-21-24-5-3-2-4-6-24/h2-10,12,14,18-19,22H,11,13,15-17,20-21H2,1H3,(H2,33,36)(H,35,40)
• InChIKey: OUMFSCQUWDFPLN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate (CID 167592141) is benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate is CC1CCN(c2ccncc2CC(=O)c2nc(-c3ccc(CCNC(=O)OCc4ccccc4)cc3)cnc2N)C1.

What is the InChIKey of benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The InChIKey is OUMFSCQUWDFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-22-13-16-38(20-22)28-12-14-34-18-26(28)17-29(39)30-31(33)36-19-27(37-30)25-9-7-23(8-10-25)11-15-35-32(40)41-21-24-5-3-2-4-6-24/h2-10,12,14,18-19,22H,11,13,15-17,20-21H2,1H3,(H2,33,36)(H,35,40).

What are the key properties of benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 167592141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).