(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide

C21H31F3N8O — CID 167022637

About (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide

(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide (PubChem CID 167022637) has the molecular formula C21H31F3N8O and a molecular weight of 468.53 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide
• PubChem CID: 167022637
• Molecular Formula: C21H31F3N8O
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.26
• IUPAC Name: (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide
• SMILES: CNC(=O)/C(N)=C(/C=C(\N)N1CCNCC1C)C(\N)=N\[C@H](C)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H31F3N8O/c1-11-10-30-4-5-32(11)17(26)9-16(18(27)20(33)29-3)19(28)31-12(2)13-6-14(21(22,23)24)8-15(25)7-13/h6-9,11-12,30H,4-5,10,25-27H2,1-3H3,(H2,28,31)(H,29,33)/b17-9+,18-16+/t11?,12-/m1/s1
• InChIKey: KLSAYWBFTMDVBK-QCAMXNOSSA-N
• XLogP: 0.76
• TPSA: 160.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide?

The IUPAC name of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide (CID 167022637) is (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide is CNC(=O)/C(N)=C(/C=C(\N)N1CCNCC1C)C(\N)=N\[C@H](C)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide?

The InChIKey is KLSAYWBFTMDVBK-QCAMXNOSSA-N. The full InChI is InChI=1S/C21H31F3N8O/c1-11-10-30-4-5-32(11)17(26)9-16(18(27)20(33)29-3)19(28)31-12(2)13-6-14(21(22,23)24)8-15(25)7-13/h6-9,11-12,30H,4-5,10,25-27H2,1-3H3,(H2,28,31)(H,29,33)/b17-9+,18-16+/t11?,12-/m1/s1.

What are the key properties of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide?

(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide has a molecular weight of 468.53 g/mol, XLogP of 0.76, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide is sourced from PubChem (CID 167022637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).