N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide

C29H28ClN5O3 — CID 159735902

About N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide (PubChem CID 159735902) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide
• PubChem CID: 159735902
• Molecular Formula: C29H28ClN5O3
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide
• SMILES: Cc1nc(N)ccc1CNC(=O)Cn1c(-c2ccccc2)c(Cl)nc(CC2COC2c2ccccc2)c1=O
• InChI: InChI=1S/C29H28ClN5O3/c1-18-21(12-13-24(31)33-18)15-32-25(36)16-35-26(19-8-4-2-5-9-19)28(30)34-23(29(35)37)14-22-17-38-27(22)20-10-6-3-7-11-20/h2-13,22,27H,14-17H2,1H3,(H2,31,33)(H,32,36)
• InChIKey: NBVKLJAJJBGMIW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide?

The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide (CID 159735902) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide.

What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide?

The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide is Cc1nc(N)ccc1CNC(=O)Cn1c(-c2ccccc2)c(Cl)nc(CC2COC2c2ccccc2)c1=O.

What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide?

The InChIKey is NBVKLJAJJBGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c1-18-21(12-13-24(31)33-18)15-32-25(36)16-35-26(19-8-4-2-5-9-19)28(30)34-23(29(35)37)14-22-17-38-27(22)20-10-6-3-7-11-20/h2-13,22,27H,14-17H2,1H3,(H2,31,33)(H,32,36).

What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide?

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide has a molecular weight of 530.03 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-[(2-phenyloxetan-3-yl)methyl]pyrazin-1-yl]acetamide is sourced from PubChem (CID 159735902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).