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

C23H28ClN7O2 — CID 24983593

IUPACN'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Cl)C3CCOCC3)cc2)CC1
InChIInChI=1S/C23H28ClN7O2/c1-29-8-10-30(11-9-29)16-17-2-4-18(5-3-17)23(32)28-31(19-6-12-33-13-7-19)22-20(24)15-26-21(14-25)27-22/h2-5,15,19H,6-13,16H2,1H3,(H,28,32)
InChIKeyMYQDZQFFGMCAIC-UHFFFAOYSA-N
MW469.98 g/mol
LogP2.08
Rot. Bonds6

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

N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide (PubChem CID 24983593) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
PubChem CID24983593
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Cl)C3CCOCC3)cc2)CC1
InChIInChI=1S/C23H28ClN7O2/c1-29-8-10-30(11-9-29)16-17-2-4-18(5-3-17)23(32)28-31(19-6-12-33-13-7-19)22-20(24)15-26-21(14-25)27-22/h2-5,15,19H,6-13,16H2,1H3,(H,28,32)
InChIKeyMYQDZQFFGMCAIC-UHFFFAOYSA-N
XLogP2.08
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984065
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-hydroxypiperidin-1-yl)methyl]benzohydrazide
CID 24983596
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(morpholin-4-ylmethyl)benzohydrazide
CID 70316326
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'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
CID 24985026
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'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68535786
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'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914338
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'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68533708

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide (CID 24983593) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Cl)C3CCOCC3)cc2)CC1.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?
The InChIKey is MYQDZQFFGMCAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-29-8-10-30(11-9-29)16-17-2-4-18(5-3-17)23(32)28-31(19-6-12-33-13-7-19)22-20(24)15-26-21(14-25)27-22/h2-5,15,19H,6-13,16H2,1H3,(H,28,32).
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide has a molecular weight of 469.98 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide is sourced from PubChem (CID 24983593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).