N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane

C26H34FN9O — CID 145469492

IUPACN'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane
SMILESCF.CN1CCN(c2cccc(C(=O)NN(c3nc(C#N)nc4c3ncn4C)C3CCCCC3)c2)CC1
InChIInChI=1S/C25H31N9O.CH3F/c1-31-11-13-33(14-12-31)20-10-6-7-18(15-20)25(35)30-34(19-8-4-3-5-9-19)24-22-23(32(2)17-27-22)28-21(16-26)29-24;1-2/h6-7,10,15,17,19H,3-5,8-9,11-14H2,1-2H3,(H,30,35);1H3
InChIKeyOPSLJRZRVXPGGR-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.06
Rot. Bonds5

About N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane

N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane (PubChem CID 145469492) has the molecular formula C26H34FN9O and a molecular weight of 507.62 g/mol. Its IUPAC name is N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane.

Molecular Properties

Compound NameN'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane
PubChem CID145469492
Molecular FormulaC26H34FN9O
Molecular Weight507.62 g/mol
Exact Mass507.29
IUPAC NameN'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane
SMILESCF.CN1CCN(c2cccc(C(=O)NN(c3nc(C#N)nc4c3ncn4C)C3CCCCC3)c2)CC1
InChIInChI=1S/C25H31N9O.CH3F/c1-31-11-13-33(14-12-31)20-10-6-7-18(15-20)25(35)30-34(19-8-4-3-5-9-19)24-22-23(32(2)17-27-22)28-21(16-26)29-24;1-2/h6-7,10,15,17,19H,3-5,8-9,11-14H2,1-2H3,(H,30,35);1H3
InChIKeyOPSLJRZRVXPGGR-UHFFFAOYSA-N
XLogP3.06
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane?
The IUPAC name of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane (CID 145469492) is N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane.
What is the SMILES notation for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane?
The canonical SMILES for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane is CF.CN1CCN(c2cccc(C(=O)NN(c3nc(C#N)nc4c3ncn4C)C3CCCCC3)c2)CC1.
What is the InChIKey of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane?
The InChIKey is OPSLJRZRVXPGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O.CH3F/c1-31-11-13-33(14-12-31)20-10-6-7-18(15-20)25(35)30-34(19-8-4-3-5-9-19)24-22-23(32(2)17-27-22)28-21(16-26)29-24;1-2/h6-7,10,15,17,19H,3-5,8-9,11-14H2,1-2H3,(H,30,35);1H3.
What are the key properties of N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane?
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane has a molecular weight of 507.62 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane is sourced from PubChem (CID 145469492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).