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

C138H144ClN21O10 — CID 159990890

About 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 159990890) has the molecular formula C138H144ClN21O10 and a molecular weight of 2292.26 g/mol. Its IUPAC name is 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 159990890
• Molecular Formula: C138H144ClN21O10
• Molecular Weight: 2292.26 g/mol
• Exact Mass: 2290.11
• IUPAC Name: 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: Cc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3ccn(C)c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.Cc1ccc(Oc2nc(-c3ccc(N)cc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3ccn(C)c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
• InChI: InChI=1S/C35H36ClN5O2.C35H37N5O3.C34H36N6O2.C34H35N5O3/c1-23-5-12-30(43-35-33-31(13-14-40(33)4)37-34(38-35)25-8-10-29(36)11-9-25)20-28(23)21-32(42)26-6-7-27(24(2)19-26)22-41-17-15-39(3)16-18-41;1-23-5-12-30(43-35-33-31(13-14-39(33)4)36-34(37-35)25-8-10-29(41)11-9-25)20-28(23)21-32(42)26-6-7-27(24(2)19-26)22-40-17-15-38(3)16-18-40;1-22-4-11-29(42-34-32-30(12-13-36-32)37-33(38-34)24-7-9-28(35)10-8-24)19-27(22)20-31(41)25-5-6-26(23(2)18-25)21-40-16-14-39(3)15-17-40;1-22-4-11-29(42-34-32-30(12-13-35-32)36-33(37-34)24-7-9-28(40)10-8-24)19-27(22)20-31(41)25-5-6-26(23(2)18-25)21-39-16-14-38(3)15-17-39/h5-14,19-20H,15-18,21-22H2,1-4H3;5-14,19-20,41H,15-18,21-22H2,1-4H3;4-13,18-19,36H,14-17,20-21,35H2,1-3H3;4-13,18-19,35,40H,14-17,20-21H2,1-3H3
• InChIKey: OGXWJEJIKMFWQB-UHFFFAOYSA-N
• XLogP: 24.49
• TPSA: 342.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.26
LogP ≤ 5	24.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 159990890) is 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3ccn(C)c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.Cc1ccc(Oc2nc(-c3ccc(N)cc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3ccn(C)c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.

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

The InChIKey is OGXWJEJIKMFWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O2.C35H37N5O3.C34H36N6O2.C34H35N5O3/c1-23-5-12-30(43-35-33-31(13-14-40(33)4)37-34(38-35)25-8-10-29(36)11-9-25)20-28(23)21-32(42)26-6-7-27(24(2)19-26)22-41-17-15-39(3)16-18-41;1-23-5-12-30(43-35-33-31(13-14-39(33)4)36-34(37-35)25-8-10-29(41)11-9-25)20-28(23)21-32(42)26-6-7-27(24(2)19-26)22-40-17-15-38(3)16-18-40;1-22-4-11-29(42-34-32-30(12-13-36-32)37-33(38-34)24-7-9-28(35)10-8-24)19-27(22)20-31(41)25-5-6-26(23(2)18-25)21-40-16-14-39(3)15-17-40;1-22-4-11-29(42-34-32-30(12-13-35-32)36-33(37-34)24-7-9-28(40)10-8-24)19-27(22)20-31(41)25-5-6-26(23(2)18-25)21-39-16-14-38(3)15-17-39/h5-14,19-20H,15-18,21-22H2,1-4H3;5-14,19-20,41H,15-18,21-22H2,1-4H3;4-13,18-19,36H,14-17,20-21,35H2,1-3H3;4-13,18-19,35,40H,14-17,20-21H2,1-3H3.

What are the key properties of 2-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 2292.26 g/mol, XLogP of 24.49, 32 rotatable bonds, 5 hydrogen bond donors, and 29 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-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159990890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).