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

C24H30BrN7O — CID 24984217

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESC[C@@H]1CCC[C@H]1N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C24H30BrN7O/c1-17-4-3-5-21(17)32(23-20(25)15-27-22(14-26)28-23)29-24(33)19-8-6-18(7-9-19)16-31-12-10-30(2)11-13-31/h6-9,15,17,21H,3-5,10-13,16H2,1-2H3,(H,29,33)/t17-,21-/m1/s1
InChIKeyAFFWQKUUWMFEHF-DYESRHJHSA-N
MW512.46 g/mol
LogP3.20
Rot. Bonds6

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 24984217) has the molecular formula C24H30BrN7O and a molecular weight of 512.46 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID24984217
Molecular FormulaC24H30BrN7O
Molecular Weight512.46 g/mol
Exact Mass511.17
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESC[C@@H]1CCC[C@H]1N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C24H30BrN7O/c1-17-4-3-5-21(17)32(23-20(25)15-27-22(14-26)28-23)29-24(33)19-8-6-18(7-9-19)16-31-12-10-30(2)11-13-31/h6-9,15,17,21H,3-5,10-13,16H2,1-2H3,(H,29,33)/t17-,21-/m1/s1
InChIKeyAFFWQKUUWMFEHF-DYESRHJHSA-N
XLogP3.20
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
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)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 24984217) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is C[C@@H]1CCC[C@H]1N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is AFFWQKUUWMFEHF-DYESRHJHSA-N. The full InChI is InChI=1S/C24H30BrN7O/c1-17-4-3-5-21(17)32(23-20(25)15-27-22(14-26)28-23)29-24(33)19-8-6-18(7-9-19)16-31-12-10-30(2)11-13-31/h6-9,15,17,21H,3-5,10-13,16H2,1-2H3,(H,29,33)/t17-,21-/m1/s1.
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 512.46 g/mol, XLogP of 3.20, 6 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'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 24984217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).