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

C33H33ClN6O2 — CID 158040881

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

2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 158040881) has the molecular formula C33H33ClN6O2 and a molecular weight of 581.12 g/mol. Its IUPAC name is 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 158040881
• Molecular Formula: C33H33ClN6O2
• Molecular Weight: 581.12 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(N)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C33H33ClN6O2/c1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)34)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(35)8-6-22/h3-12,17-18,36H,13-16,19-20,35H2,1-2H3
• InChIKey: GBMUXZXGNXKDRQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 158040881) is 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

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

The canonical SMILES for 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(N)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.

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

The InChIKey is GBMUXZXGNXKDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O2/c1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)34)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(35)8-6-22/h3-12,17-18,36H,13-16,19-20,35H2,1-2H3.

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

2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 581.12 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 158040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).