lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate

C22H27Cl2LiN8O3 — CID 58767446

About lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate

lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (PubChem CID 58767446) has the molecular formula C22H27Cl2LiN8O3 and a molecular weight of 529.36 g/mol. Its IUPAC name is lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate.

Molecular Properties

• Compound Name: lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
• PubChem CID: 58767446
• Molecular Formula: C22H27Cl2LiN8O3
• Molecular Weight: 529.36 g/mol
• Exact Mass: 528.17
• IUPAC Name: lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)[O-])nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.[Li+]
• InChI: InChI=1S/C22H28Cl2N8O3.Li/c1-2-12-11-31(20-17(24)28-16(22(34)35)19(26)29-20)9-10-32(12)13-5-7-30(8-6-13)21(33)14-3-4-15(23)27-18(14)25;/h3-4,12-13H,2,5-11H2,1H3,(H2,25,27)(H2,26,29)(H,34,35);/q;+1/p-1/t12-;/m0./s1
• InChIKey: GNPZKEFGGFRCNO-YDALLXLXSA-M
• XLogP: -2.08
• TPSA: 157.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?

The IUPAC name of lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (CID 58767446) is lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate.

What is the SMILES notation for lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?

The canonical SMILES for lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate is CC[C@H]1CN(c2nc(N)c(C(=O)[O-])nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.[Li+].

What is the InChIKey of lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?

The InChIKey is GNPZKEFGGFRCNO-YDALLXLXSA-M. The full InChI is InChI=1S/C22H28Cl2N8O3.Li/c1-2-12-11-31(20-17(24)28-16(22(34)35)19(26)29-20)9-10-32(12)13-5-7-30(8-6-13)21(33)14-3-4-15(23)27-18(14)25;/h3-4,12-13H,2,5-11H2,1H3,(H2,25,27)(H2,26,29)(H,34,35);/q;+1/p-1/t12-;/m0./s1.

What are the key properties of lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?

lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate has a molecular weight of 529.36 g/mol, XLogP of -2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 58767446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).