3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C26H39ClN8O4 — CID 143046455

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 143046455) has the molecular formula C26H39ClN8O4 and a molecular weight of 563.10 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 143046455
• Molecular Formula: C26H39ClN8O4
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.28
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CC1OCC(CCCCNCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1
• InChI: InChI=1S/C26H39ClN8O4/c1-17-38-16-20(39-17)7-3-4-12-31-14-15-37-19-10-8-18(9-11-19)6-2-5-13-32-26(30)35-25(36)21-23(28)34-24(29)22(27)33-21/h8-11,17,20,31H,2-7,12-16H2,1H3,(H4,28,29,34)(H3,30,32,35,36)
• InChIKey: NLCMOFVIBJHRAY-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 185.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 143046455) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC1OCC(CCCCNCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is NLCMOFVIBJHRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN8O4/c1-17-38-16-20(39-17)7-3-4-12-31-14-15-37-19-10-8-18(9-11-19)6-2-5-13-32-26(30)35-25(36)21-23(28)34-24(29)22(27)33-21/h8-11,17,20,31H,2-7,12-16H2,1H3,(H4,28,29,34)(H3,30,32,35,36).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 563.10 g/mol, XLogP of 2.26, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[4-(2-methyl-1,3-dioxolan-4-yl)butylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143046455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).