4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene

C28H40FN7O2 — CID 145139018

About 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene (PubChem CID 145139018) has the molecular formula C28H40FN7O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene.

Molecular Properties

• Compound Name: 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
• PubChem CID: 145139018
• Molecular Formula: C28H40FN7O2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.32
• IUPAC Name: 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
• SMILES: CN1CCN(C(=O)C(CCCN)NC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Fc1ccc(C2CC2)cc1
• InChI: InChI=1S/C19H31N7O2.C9H9F/c1-24-11-13-25(14-12-24)19(28)17(3-2-8-20)23-18(27)15-4-6-16(7-5-15)26(22)10-9-21;10-9-5-3-8(4-6-9)7-1-2-7/h4-7,9-10,17H,2-3,8,11-14,20-22H2,1H3,(H,23,27);3-7H,1-2H2/b10-9-
• InChIKey: UXVFZCRNVGTNMK-KVVVOXFISA-N
• XLogP: 2.11
• TPSA: 133.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene?

The IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene (CID 145139018) is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene.

What is the SMILES notation for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene?

The canonical SMILES for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene is CN1CCN(C(=O)C(CCCN)NC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Fc1ccc(C2CC2)cc1.

What is the InChIKey of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene?

The InChIKey is UXVFZCRNVGTNMK-KVVVOXFISA-N. The full InChI is InChI=1S/C19H31N7O2.C9H9F/c1-24-11-13-25(14-12-24)19(28)17(3-2-8-20)23-18(27)15-4-6-16(7-5-15)26(22)10-9-21;10-9-5-3-8(4-6-9)7-1-2-7/h4-7,9-10,17H,2-3,8,11-14,20-22H2,1H3,(H,23,27);3-7H,1-2H2/b10-9-;.

What are the key properties of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene?

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene has a molecular weight of 525.67 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene is sourced from PubChem (CID 145139018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).