5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C33H34ClN7O2 — CID 157143854

About 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 157143854) has the molecular formula C33H34ClN7O2 and a molecular weight of 596.14 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 157143854
• Molecular Formula: C33H34ClN7O2
• Molecular Weight: 596.14 g/mol
• Exact Mass: 595.25
• IUPAC Name: 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(Cl)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C33H34ClN7O2/c1-21-8-11-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-5-7-25(34)17-23)18-28(21)32(42)36-26-10-9-24(22(2)16-26)19-41-14-12-39(3)13-15-41/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,36,42)
• InChIKey: XSHDHMZBCFAIKY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.14
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The IUPAC name of 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 157143854) is 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The canonical SMILES for 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(Cl)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.

What is the InChIKey of 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is XSHDHMZBCFAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O2/c1-21-8-11-27(43-33-29-31(40(4)20-35-29)37-30(38-33)23-6-5-7-25(34)17-23)18-28(21)32(42)36-26-10-9-24(22(2)16-26)19-41-14-12-39(3)13-15-41/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,36,42).

What are the key properties of 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 596.14 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 157143854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).