N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide

C23H30BrN7O — CID 46913914

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide
SMILESCCC(CC)N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C23H30BrN7O/c1-4-19(5-2)31(22-20(24)15-26-21(14-25)27-22)28-23(32)18-8-6-17(7-9-18)16-30-12-10-29(3)11-13-30/h6-9,15,19H,4-5,10-13,16H2,1-3H3,(H,28,32)
InChIKeyRJCKYPOQDQULBN-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.20
Rot. Bonds8

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide (PubChem CID 46913914) has the molecular formula C23H30BrN7O and a molecular weight of 500.45 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide
PubChem CID46913914
Molecular FormulaC23H30BrN7O
Molecular Weight500.45 g/mol
Exact Mass499.17
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide
SMILESCCC(CC)N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C23H30BrN7O/c1-4-19(5-2)31(22-20(24)15-26-21(14-25)27-22)28-23(32)18-8-6-17(7-9-18)16-30-12-10-29(3)11-13-30/h6-9,15,19H,4-5,10-13,16H2,1-3H3,(H,28,32)
InChIKeyRJCKYPOQDQULBN-UHFFFAOYSA-N
XLogP3.20
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.20
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'-pentan-3-ylbenzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide (CID 46913914) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide is CCC(CC)N(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'-pentan-3-ylbenzohydrazide?
The InChIKey is RJCKYPOQDQULBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7O/c1-4-19(5-2)31(22-20(24)15-26-21(14-25)27-22)28-23(32)18-8-6-17(7-9-18)16-30-12-10-29(3)11-13-30/h6-9,15,19H,4-5,10-13,16H2,1-3H3,(H,28,32).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-pentan-3-ylbenzohydrazide has a molecular weight of 500.45 g/mol, XLogP of 3.20, 8 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'-pentan-3-ylbenzohydrazide is sourced from PubChem (CID 46913914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).