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

C32H32ClN7O3 — CID 160755519

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

2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 160755519) has the molecular formula C32H32ClN7O3 and a molecular weight of 598.11 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 160755519
• Molecular Formula: C32H32ClN7O3
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(O)cc4)nc4c3ncn4C)ccc2Cl)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H32ClN7O3/c1-20-16-23(7-4-22(20)18-40-14-12-38(2)13-15-40)35-31(42)26-17-25(10-11-27(26)33)43-32-28-30(39(3)19-34-28)36-29(37-32)21-5-8-24(41)9-6-21/h4-11,16-17,19,41H,12-15,18H2,1-3H3,(H,35,42)
• InChIKey: SMYBTKFUYHAROT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 160755519) is 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(O)cc4)nc4c3ncn4C)ccc2Cl)ccc1CN1CCN(C)CC1.

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

The InChIKey is SMYBTKFUYHAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O3/c1-20-16-23(7-4-22(20)18-40-14-12-38(2)13-15-40)35-31(42)26-17-25(10-11-27(26)33)43-32-28-30(39(3)19-34-28)36-29(37-32)21-5-8-24(41)9-6-21/h4-11,16-17,19,41H,12-15,18H2,1-3H3,(H,35,42).

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

2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 598.11 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 160755519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).