3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C25H31Cl2N13O4 — CID 24739590

About 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 24739590) has the molecular formula C25H31Cl2N13O4 and a molecular weight of 648.52 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 24739590
• Molecular Formula: C25H31Cl2N13O4
• Molecular Weight: 648.52 g/mol
• Exact Mass: 647.20
• IUPAC Name: 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(CCCCOc1ccc(OCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)=N\C(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C25H31Cl2N13O4/c26-17-21(31)38-19(29)15(36-17)23(41)35-14(28)4-1-2-10-43-12-5-7-13(8-6-12)44-11-3-9-34-25(33)40-24(42)16-20(30)39-22(32)18(27)37-16/h5-8H,1-4,9-11H2,(H2,28,35,41)(H4,29,31,38)(H4,30,32,39)(H3,33,34,40,42)
• InChIKey: CCCSWGOAKFYSJD-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 297.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 24739590) is 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(CCCCOc1ccc(OCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)=N\C(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is CCCSWGOAKFYSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N13O4/c26-17-21(31)38-19(29)15(36-17)23(41)35-14(28)4-1-2-10-43-12-5-7-13(8-6-12)44-11-3-9-34-25(33)40-24(42)16-20(30)39-22(32)18(27)37-16/h5-8H,1-4,9-11H2,(H2,28,35,41)(H4,29,31,38)(H4,30,32,39)(H3,33,34,40,42).

What are the key properties of 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 648.52 g/mol, XLogP of 1.16, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[3-[4-[5-amino-5-(3,5-diamino-6-chloropyrazine-2-carbonyl)iminopentoxy]phenoxy]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 24739590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).