5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide

C24H33ClN8O2 — CID 57399516

About 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide (PubChem CID 57399516) has the molecular formula C24H33ClN8O2 and a molecular weight of 501.04 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
• PubChem CID: 57399516
• Molecular Formula: C24H33ClN8O2
• Molecular Weight: 501.04 g/mol
• Exact Mass: 500.24
• IUPAC Name: 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C24H33ClN8O2/c1-4-16-14-32(22-15(2)29-19(13-28-22)23(34)27-3)11-12-33(16)17-7-9-31(10-8-17)24(35)18-5-6-20(25)30-21(18)26/h5-6,13,16-17H,4,7-12,14H2,1-3H3,(H2,26,30)(H,27,34)/t16-/m0/s1
• InChIKey: NWYHBSMAMGMIGZ-INIZCTEOSA-N
• XLogP: 1.98
• TPSA: 120.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.04
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?

The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide (CID 57399516) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?

The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.

What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?

The InChIKey is NWYHBSMAMGMIGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33ClN8O2/c1-4-16-14-32(22-15(2)29-19(13-28-22)23(34)27-3)11-12-33(16)17-7-9-31(10-8-17)24(35)18-5-6-20(25)30-21(18)26/h5-6,13,16-17H,4,7-12,14H2,1-3H3,(H2,26,30)(H,27,34)/t16-/m0/s1.

What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide has a molecular weight of 501.04 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 57399516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).