N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide

C23H30BrN7O — CID 46914199

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
SMILESCCCN1CCN(c2ccc(C(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C23H30BrN7O/c1-4-9-29-10-12-30(13-11-29)19-7-5-18(6-8-19)23(32)28-31(16-17(2)3)22-20(24)15-26-21(14-25)27-22/h5-8,15,17H,4,9-13,16H2,1-3H3,(H,28,32)
InChIKeyHBUNUTDHLMDPPX-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.45
Rot. Bonds8

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide (PubChem CID 46914199) 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-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
PubChem CID46914199
Molecular FormulaC23H30BrN7O
Molecular Weight500.45 g/mol
Exact Mass499.17
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
SMILESCCCN1CCN(c2ccc(C(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C23H30BrN7O/c1-4-9-29-10-12-30(13-11-29)19-7-5-18(6-8-19)23(32)28-31(16-17(2)3)22-20(24)15-26-21(14-25)27-22/h5-8,15,17H,4,9-13,16H2,1-3H3,(H,28,32)
InChIKeyHBUNUTDHLMDPPX-UHFFFAOYSA-N
XLogP3.45
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.45
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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Related Compounds

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 143419560
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide
CID 46914475
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pyridine-3-carbohydrazide
CID 70316014
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(morpholin-4-ylmethyl)benzohydrazide
CID 70316326
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419540
N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
CID 70316671
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide
CID 143419515
N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine
CID 143664074
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 15979038
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24985370
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
CID 24985026

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide (CID 46914199) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide is CCCN1CCN(c2ccc(C(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide?
The InChIKey is HBUNUTDHLMDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7O/c1-4-9-29-10-12-30(13-11-29)19-7-5-18(6-8-19)23(32)28-31(16-17(2)3)22-20(24)15-26-21(14-25)27-22/h5-8,15,17H,4,9-13,16H2,1-3H3,(H,28,32).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide has a molecular weight of 500.45 g/mol, XLogP of 3.45, 8 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-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide is sourced from PubChem (CID 46914199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).