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

C33H35N7O3 — CID 148642373

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

5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 148642373) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 5-[2-(3-hydroxyphenyl)-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-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 148642373
• Molecular Formula: C33H35N7O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.28
• IUPAC Name: 5-[2-(3-hydroxyphenyl)-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(O)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C33H35N7O3/c1-21-8-11-27(43-33-29-31(39(4)20-34-29)36-30(37-33)23-6-5-7-26(41)17-23)18-28(21)32(42)35-25-10-9-24(22(2)16-25)19-40-14-12-38(3)13-15-40/h5-11,16-18,20,41H,12-15,19H2,1-4H3,(H,35,42)
• InChIKey: NKHBXGQQBIKLPL-UHFFFAOYSA-N
• XLogP: 5.14
• 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	577.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyphenyl)-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-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 148642373) is 5-[2-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)c4)nc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1.

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

The InChIKey is NKHBXGQQBIKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-21-8-11-27(43-33-29-31(39(4)20-34-29)36-30(37-33)23-6-5-7-26(41)17-23)18-28(21)32(42)35-25-10-9-24(22(2)16-25)19-40-14-12-38(3)13-15-40/h5-11,16-18,20,41H,12-15,19H2,1-4H3,(H,35,42).

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

5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 577.69 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 148642373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).