3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C24H38Cl2N16O2 — CID 59468294

About 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59468294) has the molecular formula C24H38Cl2N16O2 and a molecular weight of 653.58 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 59468294
• Molecular Formula: C24H38Cl2N16O2
• Molecular Weight: 653.58 g/mol
• Exact Mass: 652.27
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCN1CCC(NCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C24H38Cl2N16O2/c25-15-19(29)38-17(27)13(36-15)21(43)40-23(31)34-6-1-2-9-42-10-4-12(5-11-42)33-7-3-8-35-24(32)41-22(44)14-18(28)39-20(30)16(26)37-14/h12,33H,1-11H2,(H4,27,29,38)(H4,28,30,39)(H3,31,34,40,43)(H3,32,35,41,44)
• InChIKey: WGFGJDHVRCOTMA-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 305.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.58
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59468294) is 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCN1CCC(NCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is WGFGJDHVRCOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38Cl2N16O2/c25-15-19(29)38-17(27)13(36-15)21(43)40-23(31)34-6-1-2-9-42-10-4-12(5-11-42)33-7-3-8-35-24(32)41-22(44)14-18(28)39-20(30)16(26)37-14/h12,33H,1-11H2,(H4,27,29,38)(H4,28,30,39)(H3,31,34,40,43)(H3,32,35,41,44).

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 653.58 g/mol, XLogP of -1.08, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59468294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).