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

C23H36Cl2N16O2 — CID 59468250

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

3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59468250) has the molecular formula C23H36Cl2N16O2 and a molecular weight of 639.56 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 59468250
• Molecular Formula: C23H36Cl2N16O2
• Molecular Weight: 639.56 g/mol
• Exact Mass: 638.26
• IUPAC Name: 3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCNC1CCN(CCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C23H36Cl2N16O2/c24-14-18(28)37-16(26)12(35-14)20(42)39-22(30)33-6-1-5-32-11-3-9-41(10-4-11)8-2-7-34-23(31)40-21(43)13-17(27)38-19(29)15(25)36-13/h11,32H,1-10H2,(H4,26,28,37)(H4,27,29,38)(H3,30,33,39,42)(H3,31,34,40,43)
• InChIKey: DIQANBBEHZUJPE-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 305.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	-1.47
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'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59468250) is 3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCNC1CCN(CCC/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'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is DIQANBBEHZUJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2N16O2/c24-14-18(28)37-16(26)12(35-14)20(42)39-22(30)33-6-1-5-32-11-3-9-41(10-4-11)8-2-7-34-23(31)40-21(43)13-17(27)38-19(29)15(25)36-13/h11,32H,1-10H2,(H4,26,28,37)(H4,27,29,38)(H3,30,33,39,42)(H3,31,34,40,43).

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

3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 639.56 g/mol, XLogP of -1.47, 11 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'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59468250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).