N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid

C26H30F3N9O3 — CID 68594430

About N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid

N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68594430) has the molecular formula C26H30F3N9O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68594430
• Molecular Formula: C26H30F3N9O3
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.24
• IUPAC Name: N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2cccc(C(=O)NN(c3nc(C#N)nc4c3ncn4C)C3CCCC3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29N9O.C2HF3O2/c1-30-10-12-32(13-11-30)19-9-5-6-17(14-19)24(34)29-33(18-7-3-4-8-18)23-21-22(31(2)16-26-21)27-20(15-25)28-23;3-2(4,5)1(6)7/h5-6,9,14,16,18H,3-4,7-8,10-13H2,1-2H3,(H,29,34);(H,6,7)
• InChIKey: QKTKPIXALCMIGY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 143.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid (CID 68594430) is N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid is CN1CCN(c2cccc(C(=O)NN(c3nc(C#N)nc4c3ncn4C)C3CCCC3)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is QKTKPIXALCMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O.C2HF3O2/c1-30-10-12-32(13-11-30)19-9-5-6-17(14-19)24(34)29-33(18-7-3-4-8-18)23-21-22(31(2)16-26-21)27-20(15-25)28-23;3-2(4,5)1(6)7/h5-6,9,14,16,18H,3-4,7-8,10-13H2,1-2H3,(H,29,34);(H,6,7).

What are the key properties of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 573.58 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68594430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).