3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C29H39ClN8O — CID 118148639

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 118148639) has the molecular formula C29H39ClN8O and a molecular weight of 551.14 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 118148639
• Molecular Formula: C29H39ClN8O
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.29
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CN(CCCc1ccccc1)CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C29H39ClN8O/c1-38(19-7-12-21-9-3-2-4-10-21)20-8-13-23-16-14-22(15-17-23)11-5-6-18-34-29(33)37-28(39)24-26(31)36-27(32)25(30)35-24/h2-4,9-10,14-17H,5-8,11-13,18-20H2,1H3,(H4,31,32,36)(H3,33,34,37,39)
• InChIKey: DNGWGFIBOMMQQS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 148.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 118148639) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CN(CCCc1ccccc1)CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is DNGWGFIBOMMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O/c1-38(19-7-12-21-9-3-2-4-10-21)20-8-13-23-16-14-22(15-17-23)11-5-6-18-34-29(33)37-28(39)24-26(31)36-27(32)25(30)35-24/h2-4,9-10,14-17H,5-8,11-13,18-20H2,1H3,(H4,31,32,36)(H3,33,34,37,39).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 551.14 g/mol, XLogP of 3.86, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118148639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).