N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide

C31H46N10O — CID 70901308

About N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide

N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide (PubChem CID 70901308) has the molecular formula C31H46N10O and a molecular weight of 574.78 g/mol. Its IUPAC name is N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
• PubChem CID: 70901308
• Molecular Formula: C31H46N10O
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.39
• IUPAC Name: N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
• SMILES: CN1CCC(CN2CCN(Cc3ccc(C(=O)NN(CC4CCCC4)c4nc(N)nc5c4ncn5C)cc3)CC2)CC1
• InChI: InChI=1S/C31H46N10O/c1-37-13-11-25(12-14-37)20-40-17-15-39(16-18-40)19-24-7-9-26(10-8-24)30(42)36-41(21-23-5-3-4-6-23)29-27-28(34-31(32)35-29)38(2)22-33-27/h7-10,22-23,25H,3-6,11-21H2,1-2H3,(H,36,42)(H2,32,34,35)
• InChIKey: KPQIONFRJFNHMQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 111.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	2.75
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-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide?

The IUPAC name of N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide (CID 70901308) is N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide.

What is the SMILES notation for N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide?

The canonical SMILES for N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide is CN1CCC(CN2CCN(Cc3ccc(C(=O)NN(CC4CCCC4)c4nc(N)nc5c4ncn5C)cc3)CC2)CC1.

What is the InChIKey of N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide?

The InChIKey is KPQIONFRJFNHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N10O/c1-37-13-11-25(12-14-37)20-40-17-15-39(16-18-40)19-24-7-9-26(10-8-24)30(42)36-41(21-23-5-3-4-6-23)29-27-28(34-31(32)35-29)38(2)22-33-27/h7-10,22-23,25H,3-6,11-21H2,1-2H3,(H,36,42)(H2,32,34,35).

What are the key properties of N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide?

N'-(2-amino-9-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide has a molecular weight of 574.78 g/mol, XLogP of 2.75, 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-methylpurin-6-yl)-N'-(cyclopentylmethyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide is sourced from PubChem (CID 70901308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).