4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

C24H33ClN6O3 — CID 18929982

About 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (PubChem CID 18929982) has the molecular formula C24H33ClN6O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
• PubChem CID: 18929982
• Molecular Formula: C24H33ClN6O3
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.23
• IUPAC Name: 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
• SMILES: COC1CN(CCNc2nccnc2C)CCC1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2
• InChI: InChI=1S/C24H33ClN6O3/c1-14-22(28-7-6-27-14)29-8-10-31-9-5-18(19(13-31)33-4)30-23(32)15-11-17(25)20(26)16-12-24(2,3)34-21(15)16/h6-7,11,18-19H,5,8-10,12-13,26H2,1-4H3,(H,28,29)(H,30,32)
• InChIKey: VAWXAMQBIQWHDE-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

The IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (CID 18929982) is 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.

What is the SMILES notation for 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

The canonical SMILES for 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is COC1CN(CCNc2nccnc2C)CCC1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.

What is the InChIKey of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

The InChIKey is VAWXAMQBIQWHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O3/c1-14-22(28-7-6-27-14)29-8-10-31-9-5-18(19(13-31)33-4)30-23(32)15-11-17(25)20(26)16-12-24(2,3)34-21(15)16/h6-7,11,18-19H,5,8-10,12-13,26H2,1-4H3,(H,28,29)(H,30,32).

What are the key properties of 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 18929982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).