3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C27H34ClN9O2 — CID 169109808

About 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 169109808) has the molecular formula C27H34ClN9O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 169109808
• Molecular Formula: C27H34ClN9O2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.25
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: NCCNC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
• InChI: InChI=1S/C27H34ClN9O2/c28-23-25(31)36-24(30)22(35-23)26(39)37-27(32)34-15-2-1-3-17-4-9-19(10-5-17)20-11-6-18(7-12-20)8-13-21(38)33-16-14-29/h4-7,9-12H,1-3,8,13-16,29H2,(H,33,38)(H4,30,31,36)(H3,32,34,37,39)
• InChIKey: BATNNDBYJLPVOZ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 200.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
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-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 169109808) is 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NCCNC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.

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

The InChIKey is BATNNDBYJLPVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN9O2/c28-23-25(31)36-24(30)22(35-23)26(39)37-27(32)34-15-2-1-3-17-4-9-19(10-5-17)20-11-6-18(7-12-20)8-13-21(38)33-16-14-29/h4-7,9-12H,1-3,8,13-16,29H2,(H,33,38)(H4,30,31,36)(H3,32,34,37,39).

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

3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 2.04, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).