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

C33H34N6O2 — CID 148607213

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

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone (PubChem CID 148607213) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(2-pyridin-4-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-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
• PubChem CID: 148607213
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2ccc(C)c(Oc3nc(-c4ccncc4)nc4cc[nH]c34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C33H34N6O2/c1-22-4-5-24(19-29(40)26-6-7-27(23(2)18-26)21-39-16-14-38(3)15-17-39)20-30(22)41-33-31-28(10-13-35-31)36-32(37-33)25-8-11-34-12-9-25/h4-13,18,20,35H,14-17,19,21H2,1-3H3
• InChIKey: NDQYVXKCLMKJQO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.60
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-[4-methyl-3-[(2-pyridin-4-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-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone (CID 148607213) is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(2-pyridin-4-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-[4-methyl-3-[(2-pyridin-4-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-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone is Cc1cc(C(=O)Cc2ccc(C)c(Oc3nc(-c4ccncc4)nc4cc[nH]c34)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is NDQYVXKCLMKJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-22-4-5-24(19-29(40)26-6-7-27(23(2)18-26)21-39-16-14-38(3)15-17-39)20-30(22)41-33-31-28(10-13-35-31)36-32(37-33)25-8-11-34-12-9-25/h4-13,18,20,35H,14-17,19,21H2,1-3H3.

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

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone has a molecular weight of 546.68 g/mol, XLogP of 5.60, 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-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 148607213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).