3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C17H26ClF3N8O3 — CID 87332028

About 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87332028) has the molecular formula C17H26ClF3N8O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87332028
• Molecular Formula: C17H26ClF3N8O3
• Molecular Weight: 482.90 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=N[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)CC1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25ClN8O.C2HF3O2/c16-11-13(18)24-12(17)10(23-11)14(25)21-7-9(22-15(19)20)6-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h8-9H,1-7H2,(H,21,25)(H4,17,18,24)(H4,19,20,22);(H,6,7)/t9-;/m0./s1
• InChIKey: YFCIMBHKEVYEMP-FVGYRXGTSA-N
• XLogP: 1.27
• TPSA: 208.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.90
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87332028) is 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is NC(N)=N[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)CC1CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YFCIMBHKEVYEMP-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H25ClN8O.C2HF3O2/c16-11-13(18)24-12(17)10(23-11)14(25)21-7-9(22-15(19)20)6-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h8-9H,1-7H2,(H,21,25)(H4,17,18,24)(H4,19,20,22);(H,6,7)/t9-;/m0./s1.

What are the key properties of 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.90 g/mol, XLogP of 1.27, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[(2S)-3-cyclohexyl-2-(diaminomethylideneamino)propyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87332028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).