3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

C21H31N11O2 — CID 143641268

About 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (PubChem CID 143641268) has the molecular formula C21H31N11O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
• PubChem CID: 143641268
• Molecular Formula: C21H31N11O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.27
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
• SMILES: Cc1nc(C(=O)N/C(N)=N/CCCCc2ccc(C(=O)NCCN=C(N)N)cc2)c(N)nc1N
• InChI: InChI=1S/C21H31N11O2/c1-12-16(22)31-17(23)15(30-12)19(34)32-21(26)29-9-3-2-4-13-5-7-14(8-6-13)18(33)27-10-11-28-20(24)25/h5-8H,2-4,9-11H2,1H3,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34)
• InChIKey: DRHZJXPHZZIWIM-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 238.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (CID 143641268) is 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is Cc1nc(C(=O)N/C(N)=N/CCCCc2ccc(C(=O)NCCN=C(N)N)cc2)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

The InChIKey is DRHZJXPHZZIWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N11O2/c1-12-16(22)31-17(23)15(30-12)19(34)32-21(26)29-9-3-2-4-13-5-7-14(8-6-13)18(33)27-10-11-28-20(24)25/h5-8H,2-4,9-11H2,1H3,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34).

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of -0.98, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 143641268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).