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

C32H33N5O2S — CID 158074887

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

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone (PubChem CID 158074887) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
• PubChem CID: 158074887
• Molecular Formula: C32H33N5O2S
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.24
• IUPAC Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
• SMILES: Cc1ccc(Oc2nc(-c3ccsc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
• InChI: InChI=1S/C32H33N5O2S/c1-21-4-7-27(39-32-30-28(8-10-33-30)34-31(35-32)25-9-15-40-20-25)17-26(21)18-29(38)23-5-6-24(22(2)16-23)19-37-13-11-36(3)12-14-37/h4-10,15-17,20,33H,11-14,18-19H2,1-3H3
• InChIKey: FMGCQSOFJQFFHC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone?

The IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone (CID 158074887) is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone.

What is the SMILES notation for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone?

The canonical SMILES for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone is Cc1ccc(Oc2nc(-c3ccsc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.

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

The InChIKey is FMGCQSOFJQFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2S/c1-21-4-7-27(39-32-30-28(8-10-33-30)34-31(35-32)25-9-15-40-20-25)17-26(21)18-29(38)23-5-6-24(22(2)16-23)19-37-13-11-36(3)12-14-37/h4-10,15-17,20,33H,11-14,18-19H2,1-3H3.

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

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone has a molecular weight of 551.72 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 158074887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).