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

C33H34N6O3 — CID 158039778

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

3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 158039778) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[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)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 158039778
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: 3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[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)nc4cc[nH]c34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C33H34N6O3/c1-21-4-5-24(32(41)35-26-9-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-29(21)42-33-30-28(12-13-34-30)36-31(37-33)23-7-10-27(40)11-8-23/h4-13,18-19,34,40H,14-17,20H2,1-3H3,(H,35,41)
• InChIKey: FIEZMECRBPLOED-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 106.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[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)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 158039778) is 3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[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)-5H-pyrrolo[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)-5H-pyrrolo[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)nc4cc[nH]c34)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is FIEZMECRBPLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-21-4-5-24(32(41)35-26-9-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-29(21)42-33-30-28(12-13-34-30)36-31(37-33)23-7-10-27(40)11-8-23/h4-13,18-19,34,40H,14-17,20H2,1-3H3,(H,35,41).

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

3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[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 562.67 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-hydroxyphenyl)-5H-pyrrolo[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 158039778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).