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

C23H28BrN7O — CID 24984065

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Br)C3CCCC3)cc2)CC1
InChIInChI=1S/C23H28BrN7O/c1-29-10-12-30(13-11-29)16-17-6-8-18(9-7-17)23(32)28-31(19-4-2-3-5-19)22-20(24)15-26-21(14-25)27-22/h6-9,15,19H,2-5,10-13,16H2,1H3,(H,28,32)
InChIKeyBWMLNSQFLSCDFW-UHFFFAOYSA-N
MW498.43 g/mol
LogP2.95
Rot. Bonds6

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 24984065) has the molecular formula C23H28BrN7O and a molecular weight of 498.43 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID24984065
Molecular FormulaC23H28BrN7O
Molecular Weight498.43 g/mol
Exact Mass497.15
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Br)C3CCCC3)cc2)CC1
InChIInChI=1S/C23H28BrN7O/c1-29-10-12-30(13-11-29)16-17-6-8-18(9-7-17)23(32)28-31(19-4-2-3-5-19)22-20(24)15-26-21(14-25)27-22/h6-9,15,19H,2-5,10-13,16H2,1H3,(H,28,32)
InChIKeyBWMLNSQFLSCDFW-UHFFFAOYSA-N
XLogP2.95
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 52.95
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'-(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
N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene
CID 143664072
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid
CID 68533691
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68533708
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide
CID 59142658
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24983593
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)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68535786
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-hydroxypiperidin-1-yl)methyl]benzohydrazide
CID 24983596
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
CID 46914194
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914338

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 24984065) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Br)C3CCCC3)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is BWMLNSQFLSCDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN7O/c1-29-10-12-30(13-11-29)16-17-6-8-18(9-7-17)23(32)28-31(19-4-2-3-5-19)22-20(24)15-26-21(14-25)27-22/h6-9,15,19H,2-5,10-13,16H2,1H3,(H,28,32).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 498.43 g/mol, XLogP of 2.95, 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'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 24984065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).