3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C22H26ClN11O3 — CID 59760252

About 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59760252) has the molecular formula C22H26ClN11O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 59760252
• Molecular Formula: C22H26ClN11O3
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.19
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(OCC(=O)Nc2cncc(N)n2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C22H26ClN11O3/c23-18-20(26)33-19(25)17(32-18)21(36)34-22(27)29-8-2-1-3-12-4-6-13(7-5-12)37-11-16(35)31-15-10-28-9-14(24)30-15/h4-7,9-10H,1-3,8,11H2,(H4,25,26,33)(H3,24,30,31,35)(H3,27,29,34,36)
• InChIKey: MSWBOQWSRJNZQH-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 235.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59760252) is 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCC(=O)Nc2cncc(N)n2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

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

The InChIKey is MSWBOQWSRJNZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN11O3/c23-18-20(26)33-19(25)17(32-18)21(36)34-22(27)29-8-2-1-3-12-4-6-13(7-5-12)37-11-16(35)31-15-10-28-9-14(24)30-15/h4-7,9-10H,1-3,8,11H2,(H4,25,26,33)(H3,24,30,31,35)(H3,27,29,34,36).

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

3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 0.75, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-[(6-aminopyrazin-2-yl)amino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59760252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).