N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide

C23H30ClN7O — CID 46914344

IUPACN'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide
SMILESCC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C23H30ClN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32)
InChIKeyRUJPOSIFGBWMOU-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.49
Rot. Bonds8

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide (PubChem CID 46914344) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide
PubChem CID46914344
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide
SMILESCC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C23H30ClN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32)
InChIKeyRUJPOSIFGBWMOU-UHFFFAOYSA-N
XLogP2.49
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.49
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-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide (CID 46914344) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide is CC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Cl.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
The InChIKey is RUJPOSIFGBWMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32).
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide has a molecular weight of 455.99 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide is sourced from PubChem (CID 46914344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).