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

C26H36BrN7O — CID 46913909

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide
SMILESCCCC(CCC)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C26H36BrN7O/c1-4-6-20(7-5-2)19-34(25-23(27)17-29-24(16-28)30-25)31-26(35)22-10-8-21(9-11-22)18-33-14-12-32(3)13-15-33/h8-11,17,20H,4-7,12-15,18-19H2,1-3H3,(H,31,35)
InChIKeyKEIBZZLCIVVUPT-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.23
Rot. Bonds11

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide (PubChem CID 46913909) has the molecular formula C26H36BrN7O and a molecular weight of 542.53 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide
PubChem CID46913909
Molecular FormulaC26H36BrN7O
Molecular Weight542.53 g/mol
Exact Mass541.22
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide
SMILESCCCC(CCC)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C26H36BrN7O/c1-4-6-20(7-5-2)19-34(25-23(27)17-29-24(16-28)30-25)31-26(35)22-10-8-21(9-11-22)18-33-14-12-32(3)13-15-33/h8-11,17,20H,4-7,12-15,18-19H2,1-3H3,(H,31,35)
InChIKeyKEIBZZLCIVVUPT-UHFFFAOYSA-N
XLogP4.23
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.23
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-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide (CID 46913909) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide is CCCC(CCC)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide?
The InChIKey is KEIBZZLCIVVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN7O/c1-4-6-20(7-5-2)19-34(25-23(27)17-29-24(16-28)30-25)31-26(35)22-10-8-21(9-11-22)18-33-14-12-32(3)13-15-33/h8-11,17,20H,4-7,12-15,18-19H2,1-3H3,(H,31,35).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide has a molecular weight of 542.53 g/mol, XLogP of 4.23, 11 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)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide is sourced from PubChem (CID 46913909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).