3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C19H26Cl2N14O2 — CID 59468323

About 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59468323) has the molecular formula C19H26Cl2N14O2 and a molecular weight of 553.42 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 59468323
• Molecular Formula: C19H26Cl2N14O2
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CC1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C19H26Cl2N14O2/c20-10-14(24)32-12(22)8(30-10)16(36)34-18(26)28-5-6-1-3-7(4-2-6)29-19(27)35-17(37)9-13(23)33-15(25)11(21)31-9/h6-7H,1-5H2,(H4,22,24,32)(H4,23,25,33)(H3,26,28,34,36)(H3,27,29,35,37)
• InChIKey: DEHNADNDHBWZIM-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 290.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59468323) is 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CC1CCC(/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-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is DEHNADNDHBWZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N14O2/c20-10-14(24)32-12(22)8(30-10)16(36)34-18(26)28-5-6-1-3-7(4-2-6)29-19(27)35-17(37)9-13(23)33-15(25)11(21)31-9/h6-7H,1-5H2,(H4,22,24,32)(H4,23,25,33)(H3,26,28,34,36)(H3,27,29,35,37).

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

3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 553.42 g/mol, XLogP of -0.75, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59468323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).