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

C21H28Cl2N12O2 — CID 59864306

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

3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59864306) has the molecular formula C21H28Cl2N12O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 59864306
• Molecular Formula: C21H28Cl2N12O2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.18
• IUPAC Name: 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CC1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)c1cc(Cl)c(N)cc1N
• InChI: InChI=1S/C21H28Cl2N12O2/c22-11-5-10(12(24)6-13(11)25)18(36)34-20(28)30-7-8-1-3-9(4-2-8)31-21(29)35-19(37)14-16(26)33-17(27)15(23)32-14/h5-6,8-9H,1-4,7,24-25H2,(H4,26,27,33)(H3,28,30,34,36)(H3,29,31,35,37)
• InChIKey: VTFHAQIGPYAGMC-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 264.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59864306) is 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CC1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)c1cc(Cl)c(N)cc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is VTFHAQIGPYAGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N12O2/c22-11-5-10(12(24)6-13(11)25)18(36)34-20(28)30-7-8-1-3-9(4-2-8)31-21(29)35-19(37)14-16(26)33-17(27)15(23)32-14/h5-6,8-9H,1-4,7,24-25H2,(H4,26,27,33)(H3,28,30,34,36)(H3,29,31,35,37).

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

3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 551.44 g/mol, XLogP of 0.46, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[[[amino-[(2,4-diamino-5-chlorobenzoyl)amino]methylidene]amino]methyl]cyclohexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59864306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).