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

C31H32N6O3 — CID 167639210

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

benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate (PubChem CID 167639210) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylazetidin-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-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate
• PubChem CID: 167639210
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate
• SMILES: CC1CN(c2ccncc2CC(=O)c2nc(-c3ccc(CCNC(=O)OCc4ccccc4)cc3)cnc2N)C1
• InChI: InChI=1S/C31H32N6O3/c1-21-18-37(19-21)27-12-13-33-16-25(27)15-28(38)29-30(32)35-17-26(36-29)24-9-7-22(8-10-24)11-14-34-31(39)40-20-23-5-3-2-4-6-23/h2-10,12-13,16-17,21H,11,14-15,18-20H2,1H3,(H2,32,35)(H,34,39)
• InChIKey: GAXGOAQISSFYAK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.47
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-methylazetidin-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-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate (CID 167639210) is benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylazetidin-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-methylazetidin-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-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate is CC1CN(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-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The InChIKey is GAXGOAQISSFYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-21-18-37(19-21)27-12-13-33-16-25(27)15-28(38)29-30(32)35-17-26(36-29)24-9-7-22(8-10-24)11-14-34-31(39)40-20-23-5-3-2-4-6-23/h2-10,12-13,16-17,21H,11,14-15,18-20H2,1H3,(H2,32,35)(H,34,39).

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

benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate has a molecular weight of 536.64 g/mol, XLogP of 4.47, 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-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 167639210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).