N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide

C28H41BrN8O — CID 70317067

About N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide

N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide (PubChem CID 70317067) has the molecular formula C28H41BrN8O and a molecular weight of 585.60 g/mol. Its IUPAC name is N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide
• PubChem CID: 70317067
• Molecular Formula: C28H41BrN8O
• Molecular Weight: 585.60 g/mol
• Exact Mass: 584.26
• IUPAC Name: N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide
• SMILES: CN1CCN(C2CCN(Cc3cccc(C(=O)NN(CC4CCCC4)c4nc(N)ncc4Br)c3)CC2)CC1
• InChI: InChI=1S/C28H41BrN8O/c1-34-13-15-36(16-14-34)24-9-11-35(12-10-24)19-22-7-4-8-23(17-22)27(38)33-37(20-21-5-2-3-6-21)26-25(29)18-31-28(30)32-26/h4,7-8,17-18,21,24H,2-3,5-6,9-16,19-20H2,1H3,(H,33,38)(H2,30,31,32)
• InChIKey: HAKGOFNNMDMOCC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 93.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide?

The IUPAC name of N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide (CID 70317067) is N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide.

What is the SMILES notation for N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide?

The canonical SMILES for N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide is CN1CCN(C2CCN(Cc3cccc(C(=O)NN(CC4CCCC4)c4nc(N)ncc4Br)c3)CC2)CC1.

What is the InChIKey of N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide?

The InChIKey is HAKGOFNNMDMOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41BrN8O/c1-34-13-15-36(16-14-34)24-9-11-35(12-10-24)19-22-7-4-8-23(17-22)27(38)33-37(20-21-5-2-3-6-21)26-25(29)18-31-28(30)32-26/h4,7-8,17-18,21,24H,2-3,5-6,9-16,19-20H2,1H3,(H,33,38)(H2,30,31,32).

What are the key properties of N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide?

N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide has a molecular weight of 585.60 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-amino-5-bromopyrimidin-4-yl)-N'-(cyclopentylmethyl)-3-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide is sourced from PubChem (CID 70317067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).