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

C134H133Cl5N22O9 — CID 158040879

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

2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 158040879) has the molecular formula C134H133Cl5N22O9 and a molecular weight of 2372.95 g/mol. Its IUPAC name is 2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 158040879
• Molecular Formula: C134H133Cl5N22O9
• Molecular Weight: 2372.95 g/mol
• Exact Mass: 2368.91
• IUPAC Name: 2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(Cl)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(N)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(N)cc4)nc4ccn(C)c34)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(O)cc4)nc4ccn(C)c34)ccc2Cl)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C34H35ClN6O2.C34H34ClN5O3.C33H31Cl2N5O2.C33H33ClN6O2/c1-22-18-24(4-5-25(22)21-41-16-14-39(2)15-17-41)31(42)20-26-19-28(10-11-29(26)35)43-34-32-30(12-13-40(32)3)37-33(38-34)23-6-8-27(36)9-7-23;1-22-18-24(4-5-25(22)21-40-16-14-38(2)15-17-40)31(42)20-26-19-28(10-11-29(26)35)43-34-32-30(12-13-39(32)3)36-33(37-34)23-6-8-27(41)9-7-23;1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)35)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(34)8-6-22;1-21-17-23(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/h4-13,18-19H,14-17,20-21,36H2,1-3H3;4-13,18-19,41H,14-17,20-21H2,1-3H3;3-12,17-18,36H,13-16,19-20H2,1-2H3;3-12,17-18,36H,13-16,19-20,35H2,1-2H3
• InChIKey: FIIKTCIFAPGDMF-UHFFFAOYSA-N
• XLogP: 25.75
• TPSA: 347.95 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	2372.95
LogP ≤ 5	25.75
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)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The IUPAC name of 2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 158040879) is 2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

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

The canonical SMILES for 2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(Cl)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(N)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(N)cc4)nc4ccn(C)c34)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(O)cc4)nc4ccn(C)c34)ccc2Cl)ccc1CN1CCN(C)CC1.

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

The InChIKey is FIIKTCIFAPGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O2.C34H34ClN5O3.C33H31Cl2N5O2.C33H33ClN6O2/c1-22-18-24(4-5-25(22)21-41-16-14-39(2)15-17-41)31(42)20-26-19-28(10-11-29(26)35)43-34-32-30(12-13-40(32)3)37-33(38-34)23-6-8-27(36)9-7-23;1-22-18-24(4-5-25(22)21-40-16-14-38(2)15-17-40)31(42)20-26-19-28(10-11-29(26)35)43-34-32-30(12-13-39(32)3)36-33(37-34)23-6-8-27(41)9-7-23;1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)35)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(34)8-6-22;1-21-17-23(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/h4-13,18-19H,14-17,20-21,36H2,1-3H3;4-13,18-19,41H,14-17,20-21H2,1-3H3;3-12,17-18,36H,13-16,19-20H2,1-2H3;3-12,17-18,36H,13-16,19-20,35H2,1-2H3.

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

2-[5-[2-(4-aminophenyl)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 2372.95 g/mol, XLogP of 25.75, 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)-5-methylpyrrolo[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;2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 158040879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).