N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide

C24H32ClN7O — CID 70313963

IUPACN'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(c1nc(C#N)ncc1Cl)N(CCCN1CCN(C)CC1)C(=O)c1ccccc1
InChIInChI=1S/C24H32ClN7O/c1-19(2)18-32(23-21(25)17-27-22(16-26)28-23)31(24(33)20-8-5-4-6-9-20)11-7-10-30-14-12-29(3)13-15-30/h4-6,8-9,17,19H,7,10-15,18H2,1-3H3
InChIKeyPEVOHABZJMTLEV-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.16
Rot. Bonds9

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide (PubChem CID 70313963) has the molecular formula C24H32ClN7O and a molecular weight of 470.02 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide
PubChem CID70313963
Molecular FormulaC24H32ClN7O
Molecular Weight470.02 g/mol
Exact Mass469.24
IUPAC NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(c1nc(C#N)ncc1Cl)N(CCCN1CCN(C)CC1)C(=O)c1ccccc1
InChIInChI=1S/C24H32ClN7O/c1-19(2)18-32(23-21(25)17-27-22(16-26)28-23)31(24(33)20-8-5-4-6-9-20)11-7-10-30-14-12-29(3)13-15-30/h4-6,8-9,17,19H,7,10-15,18H2,1-3H3
InChIKeyPEVOHABZJMTLEV-UHFFFAOYSA-N
XLogP3.16
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.16
H-Bond Donors ≤ 50
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)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide (CID 70313963) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(c1nc(C#N)ncc1Cl)N(CCCN1CCN(C)CC1)C(=O)c1ccccc1.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is PEVOHABZJMTLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O/c1-19(2)18-32(23-21(25)17-27-22(16-26)28-23)31(24(33)20-8-5-4-6-9-20)11-7-10-30-14-12-29(3)13-15-30/h4-6,8-9,17,19H,7,10-15,18H2,1-3H3.
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 470.02 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 70313963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).