N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C34H45F3N10O3 — CID 68595056

About N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68595056) has the molecular formula C34H45F3N10O3 and a molecular weight of 698.80 g/mol. Its IUPAC name is N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68595056
• Molecular Formula: C34H45F3N10O3
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.36
• IUPAC Name: N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(CN2CCN(Cc3ccc(C(=O)NN(c4nc(C#N)nc5c4ncn5C)C4CCCCC4)cc3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H44N10O.C2HF3O2/c1-38-14-12-25(13-15-38)22-41-18-16-40(17-19-41)21-24-8-10-26(11-9-24)32(43)37-42(27-6-4-3-5-7-27)31-29-30(39(2)23-34-29)35-28(20-33)36-31;3-2(4,5)1(6)7/h8-11,23,25,27H,3-7,12-19,21-22H2,1-2H3,(H,37,43);(H,6,7)
• InChIKey: MOBGXUJAIZEVEH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 146.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68595056) is N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CN1CCC(CN2CCN(Cc3ccc(C(=O)NN(c4nc(C#N)nc5c4ncn5C)C4CCCCC4)cc3)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is MOBGXUJAIZEVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N10O.C2HF3O2/c1-38-14-12-25(13-15-38)22-41-18-16-40(17-19-41)21-24-8-10-26(11-9-24)32(43)37-42(27-6-4-3-5-7-27)31-29-30(39(2)23-34-29)35-28(20-33)36-31;3-2(4,5)1(6)7/h8-11,23,25,27H,3-7,12-19,21-22H2,1-2H3,(H,37,43);(H,6,7).

What are the key properties of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 698.80 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68595056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).