2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol

C28H36BrFN6O2 — CID 165391430

About 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol

2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol (PubChem CID 165391430) has the molecular formula C28H36BrFN6O2 and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
• PubChem CID: 165391430
• Molecular Formula: C28H36BrFN6O2
• Molecular Weight: 587.54 g/mol
• Exact Mass: 586.21
• IUPAC Name: 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)(C)O)n2)c(C)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H36BrFN6O2/c1-17-13-24(36-11-9-19(10-12-36)35(4)5)25(38-6)15-22(17)33-27-31-16-21(29)26(34-27)32-23-14-18(30)7-8-20(23)28(2,3)37/h7-8,13-16,19,37H,9-12H2,1-6H3,(H2,31,32,33,34)
• InChIKey: DSSUPZKNHBNFLV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	5.94
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-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol (CID 165391430) is 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol.

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

The canonical SMILES for 2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol is COc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)(C)O)n2)c(C)cc1N1CCC(N(C)C)CC1.

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

The InChIKey is DSSUPZKNHBNFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrFN6O2/c1-17-13-24(36-11-9-19(10-12-36)35(4)5)25(38-6)15-22(17)33-27-31-16-21(29)26(34-27)32-23-14-18(30)7-8-20(23)28(2,3)37/h7-8,13-16,19,37H,9-12H2,1-6H3,(H2,31,32,33,34).

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

2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol has a molecular weight of 587.54 g/mol, XLogP of 5.94, 8 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-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol is sourced from PubChem (CID 165391430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).