3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C24H44ClN11O2 — CID 11504969

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11504969) has the molecular formula C24H44ClN11O2 and a molecular weight of 554.14 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 11504969
• Molecular Formula: C24H44ClN11O2
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.34
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CN(C)CCCNC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C24H44ClN11O2/c1-34(2)11-7-10-29-18(37)8-3-5-12-35-14-16-36(17-15-35)13-6-4-9-30-24(28)33-23(38)19-21(26)32-22(27)20(25)31-19/h3-17H2,1-2H3,(H,29,37)(H4,26,27,32)(H3,28,30,33,38)
• InChIKey: HCFNDGKIPMXLHS-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 184.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	-0.03
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-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11504969) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CN(C)CCCNC(=O)CCCCN1CCN(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-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is HCFNDGKIPMXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44ClN11O2/c1-34(2)11-7-10-29-18(37)8-3-5-12-35-14-16-36(17-15-35)13-6-4-9-30-24(28)33-23(38)19-21(26)32-22(27)20(25)31-19/h3-17H2,1-2H3,(H,29,37)(H4,26,27,32)(H3,28,30,33,38).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 554.14 g/mol, XLogP of -0.03, 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-[5-[3-(dimethylamino)propylamino]-5-oxopentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11504969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).