3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C20H24ClN11O3 — CID 59760253

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59760253) has the molecular formula C20H24ClN11O3 and a molecular weight of 501.94 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 59760253
• Molecular Formula: C20H24ClN11O3
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.18
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(OCC(=O)Nc2ncn[nH]2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C20H24ClN11O3/c21-15-17(23)30-16(22)14(29-15)18(34)31-19(24)25-8-2-1-3-11-4-6-12(7-5-11)35-9-13(33)28-20-26-10-27-32-20/h4-7,10H,1-3,8-9H2,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,28,32,33)
• InChIKey: CSUYBXFRJHAKPZ-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 225.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
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 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59760253) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCC(=O)Nc2ncn[nH]2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is CSUYBXFRJHAKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN11O3/c21-15-17(23)30-16(22)14(29-15)18(34)31-19(24)25-8-2-1-3-11-4-6-12(7-5-11)35-9-13(33)28-20-26-10-27-32-20/h4-7,10H,1-3,8-9H2,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,28,32,33).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 501.94 g/mol, XLogP of 0.50, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59760253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).