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

C24H30BrN7O — CID 15979039

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(CC3CCCC3)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C24H30BrN7O/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23/h6-9,15,18H,2-5,10-13,16-17H2,1H3,(H,29,33)
InChIKeyUHEGGRQCLLEENK-UHFFFAOYSA-N
MW512.46 g/mol
LogP3.20
Rot. Bonds7

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 15979039) has the molecular formula C24H30BrN7O and a molecular weight of 512.46 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID15979039
Molecular FormulaC24H30BrN7O
Molecular Weight512.46 g/mol
Exact Mass511.17
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(CC3CCCC3)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C24H30BrN7O/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23/h6-9,15,18H,2-5,10-13,16-17H2,1H3,(H,29,33)
InChIKeyUHEGGRQCLLEENK-UHFFFAOYSA-N
XLogP3.20
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 15979039) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(CC3CCCC3)c3nc(C#N)ncc3Br)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is UHEGGRQCLLEENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23/h6-9,15,18H,2-5,10-13,16-17H2,1H3,(H,29,33).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 512.46 g/mol, XLogP of 3.20, 7 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'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 15979039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).