N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

C23H30BrN7O — CID 46916096

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(CC(C)(C)C)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C23H30BrN7O/c1-23(2,3)16-31(21-19(24)14-26-20(13-25)27-21)28-22(32)18-7-5-17(6-8-18)15-30-11-9-29(4)10-12-30/h5-8,14H,9-12,15-16H2,1-4H3,(H,28,32)
InChIKeyKWLUCZBSPKQZPR-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.06
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 46916096) has the molecular formula C23H30BrN7O and a molecular weight of 500.45 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID46916096
Molecular FormulaC23H30BrN7O
Molecular Weight500.45 g/mol
Exact Mass499.17
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(CC(C)(C)C)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C23H30BrN7O/c1-23(2,3)16-31(21-19(24)14-26-20(13-25)27-21)28-22(32)18-7-5-17(6-8-18)15-30-11-9-29(4)10-12-30/h5-8,14H,9-12,15-16H2,1-4H3,(H,28,32)
InChIKeyKWLUCZBSPKQZPR-UHFFFAOYSA-N
XLogP3.06
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 46916096) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(CC(C)(C)C)c3nc(C#N)ncc3Br)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is KWLUCZBSPKQZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7O/c1-23(2,3)16-31(21-19(24)14-26-20(13-25)27-21)28-22(32)18-7-5-17(6-8-18)15-30-11-9-29(4)10-12-30/h5-8,14H,9-12,15-16H2,1-4H3,(H,28,32).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 500.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 46916096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).