3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C23H25ClN12O3 — CID 11599273

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11599273) has the molecular formula C23H25ClN12O3 and a molecular weight of 552.99 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 11599273
• Molecular Formula: C23H25ClN12O3
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.19
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(OCC(=O)Nc2nc3ncncc3[nH]2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C23H25ClN12O3/c24-17-19(26)34-18(25)16(33-17)21(38)36-22(27)29-8-2-1-3-12-4-6-13(7-5-12)39-10-15(37)32-23-31-14-9-28-11-30-20(14)35-23/h4-7,9,11H,1-3,8,10H2,(H4,25,26,34)(H3,27,29,36,38)(H2,28,30,31,32,35,37)
• InChIKey: DYCKYUDPRWSITJ-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 238.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	1.05
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-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11599273) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCC(=O)Nc2nc3ncncc3[nH]2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is DYCKYUDPRWSITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN12O3/c24-17-19(26)34-18(25)16(33-17)21(38)36-22(27)29-8-2-1-3-12-4-6-13(7-5-12)39-10-15(37)32-23-31-14-9-28-11-30-20(14)35-23/h4-7,9,11H,1-3,8,10H2,(H4,25,26,34)(H3,27,29,36,38)(H2,28,30,31,32,35,37).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 552.99 g/mol, XLogP of 1.05, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-oxo-2-(7H-purin-8-ylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11599273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).