2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate

C25H35ClN8O4 — CID 11584763

About 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate

2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate (PubChem CID 11584763) has the molecular formula C25H35ClN8O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
• PubChem CID: 11584763
• Molecular Formula: C25H35ClN8O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
• SMILES: N/C(=N\CCCCc1ccc(OCC(=O)OCCN2CCCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C25H35ClN8O4/c26-21-23(28)32-22(27)20(31-21)24(36)33-25(29)30-11-3-2-6-17-7-9-18(10-8-17)38-16-19(35)37-15-14-34-12-4-1-5-13-34/h7-10H,1-6,11-16H2,(H4,27,28,32)(H3,29,30,33,36)
• InChIKey: IMPCYEOUNVHKDF-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 184.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

The IUPAC name of 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate (CID 11584763) is 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate.

What is the SMILES notation for 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

The canonical SMILES for 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate is N/C(=N\CCCCc1ccc(OCC(=O)OCCN2CCCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

The InChIKey is IMPCYEOUNVHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN8O4/c26-21-23(28)32-22(27)20(31-21)24(36)33-25(29)30-11-3-2-6-17-7-9-18(10-8-17)38-16-19(35)37-15-14-34-12-4-1-5-13-34/h7-10H,1-6,11-16H2,(H4,27,28,32)(H3,29,30,33,36).

What are the key properties of 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate has a molecular weight of 547.06 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate is sourced from PubChem (CID 11584763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).