N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

C27H40N10O — CID 70286825

About N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 70286825) has the molecular formula C27H40N10O and a molecular weight of 520.69 g/mol. Its IUPAC name is N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• PubChem CID: 70286825
• Molecular Formula: C27H40N10O
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.34
• IUPAC Name: N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• SMILES: CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCC3)nc(N)nc21
• InChI: InChI=1S/C27H40N10O/c1-33(2)12-17-36-19-29-23-24(36)30-27(28)31-25(23)37(22-6-4-5-7-22)32-26(38)21-10-8-20(9-11-21)18-35-15-13-34(3)14-16-35/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,32,38)(H2,28,30,31)
• InChIKey: OVFFSAPQWWYTBU-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 111.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The IUPAC name of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 70286825) is N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

What is the SMILES notation for N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The canonical SMILES for N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCC3)nc(N)nc21.

What is the InChIKey of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The InChIKey is OVFFSAPQWWYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N10O/c1-33(2)12-17-36-19-29-23-24(36)30-27(28)31-25(23)37(22-6-4-5-7-22)32-26(38)21-10-8-20(9-11-21)18-35-15-13-34(3)14-16-35/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,32,38)(H2,28,30,31).

What are the key properties of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 520.69 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 70286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).