2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol

C31H41BrFN7O2 — CID 165391445

About 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol

2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol (PubChem CID 165391445) has the molecular formula C31H41BrFN7O2 and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol
• PubChem CID: 165391445
• Molecular Formula: C31H41BrFN7O2
• Molecular Weight: 642.62 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3c(F)cccc3C(C)(C)O)n2)c(C)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H41BrFN7O2/c1-20-17-26(40-11-9-21(10-12-40)39-15-13-38(4)14-16-39)27(42-5)18-25(20)35-30-34-19-23(32)29(37-30)36-28-22(31(2,3)41)7-6-8-24(28)33/h6-8,17-19,21,41H,9-16H2,1-5H3,(H2,34,35,36,37)
• InChIKey: AHXJKNUWAALJBV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol (CID 165391445) is 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol?

The canonical SMILES for 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol is COc1cc(Nc2ncc(Br)c(Nc3c(F)cccc3C(C)(C)O)n2)c(C)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol?

The InChIKey is AHXJKNUWAALJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrFN7O2/c1-20-17-26(40-11-9-21(10-12-40)39-15-13-38(4)14-16-39)27(42-5)18-25(20)35-30-34-19-23(32)29(37-30)36-28-22(31(2,3)41)7-6-8-24(28)33/h6-8,17-19,21,41H,9-16H2,1-5H3,(H2,34,35,36,37).

What are the key properties of 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol?

2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol has a molecular weight of 642.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol is sourced from PubChem (CID 165391445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).