3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C34H36N6O3 — CID 157124904

About 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 157124904) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 157124904
• Molecular Formula: C34H36N6O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.28
• IUPAC Name: 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccc(O)cc4)nc4ccn(C)c34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C34H36N6O3/c1-22-5-6-25(33(42)35-27-10-7-26(23(2)19-27)21-40-17-15-38(3)16-18-40)20-30(22)43-34-31-29(13-14-39(31)4)36-32(37-34)24-8-11-28(41)12-9-24/h5-14,19-20,41H,15-18,21H2,1-4H3,(H,35,42)
• InChIKey: RQESHAIRZKUXKZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The IUPAC name of 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 157124904) is 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The canonical SMILES for 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccc(O)cc4)nc4ccn(C)c34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is RQESHAIRZKUXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-22-5-6-25(33(42)35-27-10-7-26(23(2)19-27)21-40-17-15-38(3)16-18-40)20-30(22)43-34-31-29(13-14-39(31)4)36-32(37-34)24-8-11-28(41)12-9-24/h5-14,19-20,41H,15-18,21H2,1-4H3,(H,35,42).

What are the key properties of 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 576.70 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 157124904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).