3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C31H36Cl2N14O2 — CID 22892242

About 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 22892242) has the molecular formula C31H36Cl2N14O2 and a molecular weight of 707.63 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 22892242
• Molecular Formula: C31H36Cl2N14O2
• Molecular Weight: 707.63 g/mol
• Exact Mass: 706.25
• IUPAC Name: 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\Cc1ccc(CCCCCc2ccc(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C31H36Cl2N14O2/c32-22-26(36)44-24(34)20(42-22)28(48)46-30(38)40-14-18-10-6-16(7-11-18)4-2-1-3-5-17-8-12-19(13-9-17)15-41-31(39)47-29(49)21-25(35)45-27(37)23(33)43-21/h6-13H,1-5,14-15H2,(H4,34,36,44)(H4,35,37,45)(H3,38,40,46,48)(H3,39,41,47,49)
• InChIKey: HVEGRABYALSLEM-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 290.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.63
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 22892242) is 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\Cc1ccc(CCCCCc2ccc(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is HVEGRABYALSLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N14O2/c32-22-26(36)44-24(34)20(42-22)28(48)46-30(38)40-14-18-10-6-16(7-11-18)4-2-1-3-5-17-8-12-19(13-9-17)15-41-31(39)47-29(49)21-25(35)45-27(37)23(33)43-21/h6-13H,1-5,14-15H2,(H4,34,36,44)(H4,35,37,45)(H3,38,40,46,48)(H3,39,41,47,49).

What are the key properties of 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 707.63 g/mol, XLogP of 2.35, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenyl]pentyl]phenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 22892242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).