2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol

C26H32BrFN6O2 — CID 165391478

About 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol

2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol (PubChem CID 165391478) has the molecular formula C26H32BrFN6O2 and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol
• PubChem CID: 165391478
• Molecular Formula: C26H32BrFN6O2
• Molecular Weight: 559.48 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(C)(C)O)n2)c(C)cc1N1CCN(C)CC1
• InChI: InChI=1S/C26H32BrFN6O2/c1-16-13-21(34-11-9-33(4)10-12-34)22(36-5)14-20(16)31-25-29-15-17(27)24(32-25)30-19-8-6-7-18(28)23(19)26(2,3)35/h6-8,13-15,35H,9-12H2,1-5H3,(H2,29,30,31,32)
• InChIKey: VGBOVNKJLJVCEW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol (CID 165391478) is 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol?

The canonical SMILES for 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol is COc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(C)(C)O)n2)c(C)cc1N1CCN(C)CC1.

What is the InChIKey of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol?

The InChIKey is VGBOVNKJLJVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFN6O2/c1-16-13-21(34-11-9-33(4)10-12-34)22(36-5)14-20(16)31-25-29-15-17(27)24(32-25)30-19-8-6-7-18(28)23(19)26(2,3)35/h6-8,13-15,35H,9-12H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol?

2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol has a molecular weight of 559.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol is sourced from PubChem (CID 165391478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).