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

C25H32BrN7O — CID 46914054

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(CC3CCCCC3)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C25H32BrN7O/c1-31-11-13-32(14-12-31)17-20-7-9-21(10-8-20)25(34)30-33(18-19-5-3-2-4-6-19)24-22(26)16-28-23(15-27)29-24/h7-10,16,19H,2-6,11-14,17-18H2,1H3,(H,30,34)
InChIKeyMLQLWDIGVCZKNJ-UHFFFAOYSA-N
MW526.48 g/mol
LogP3.59
Rot. Bonds7

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 46914054) has the molecular formula C25H32BrN7O and a molecular weight of 526.48 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID46914054
Molecular FormulaC25H32BrN7O
Molecular Weight526.48 g/mol
Exact Mass525.19
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(C(=O)NN(CC3CCCCC3)c3nc(C#N)ncc3Br)cc2)CC1
InChIInChI=1S/C25H32BrN7O/c1-31-11-13-32(14-12-31)17-20-7-9-21(10-8-20)25(34)30-33(18-19-5-3-2-4-6-19)24-22(26)16-28-23(15-27)29-24/h7-10,16,19H,2-6,11-14,17-18H2,1H3,(H,30,34)
InChIKeyMLQLWDIGVCZKNJ-UHFFFAOYSA-N
XLogP3.59
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 53.59
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)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 46914054) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(CC3CCCCC3)c3nc(C#N)ncc3Br)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is MLQLWDIGVCZKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN7O/c1-31-11-13-32(14-12-31)17-20-7-9-21(10-8-20)25(34)30-33(18-19-5-3-2-4-6-19)24-22(26)16-28-23(15-27)29-24/h7-10,16,19H,2-6,11-14,17-18H2,1H3,(H,30,34).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 526.48 g/mol, XLogP of 3.59, 7 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'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 46914054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).