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

C30H39BrFN7O2 — CID 165391481

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

1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol (PubChem CID 165391481) has the molecular formula C30H39BrFN7O2 and a molecular weight of 628.59 g/mol. Its IUPAC name is 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol
• PubChem CID: 165391481
• Molecular Formula: C30H39BrFN7O2
• Molecular Weight: 628.59 g/mol
• Exact Mass: 627.23
• IUPAC Name: 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)O)n2)c(C)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C30H39BrFN7O2/c1-19-15-27(39-9-7-22(8-10-39)38-13-11-37(3)12-14-38)28(41-4)17-25(19)35-30-33-18-24(31)29(36-30)34-26-16-21(32)5-6-23(26)20(2)40/h5-6,15-18,20,22,40H,7-14H2,1-4H3,(H2,33,34,35,36)
• InChIKey: BSJJVMOMLYDNEJ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 89.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	5.45
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 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol?

The IUPAC name of 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol (CID 165391481) is 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol.

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

The canonical SMILES for 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol is COc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)O)n2)c(C)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is BSJJVMOMLYDNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrFN7O2/c1-19-15-27(39-9-7-22(8-10-39)38-13-11-37(3)12-14-38)28(41-4)17-25(19)35-30-33-18-24(31)29(36-30)34-26-16-21(32)5-6-23(26)20(2)40/h5-6,15-18,20,22,40H,7-14H2,1-4H3,(H2,33,34,35,36).

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

1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol has a molecular weight of 628.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol is sourced from PubChem (CID 165391481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).