1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol

C28H31BrN4O3 — CID 58996910

About 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol

1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol (PubChem CID 58996910) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol
• PubChem CID: 58996910
• Molecular Formula: C28H31BrN4O3
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.16
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol
• SMILES: C#CCOc1nc(Nc2cccc(OCC(O)CN3CCC(Cc4ccccc4)CC3)c2)ncc1Br
• InChI: InChI=1S/C28H31BrN4O3/c1-2-15-35-27-26(29)18-30-28(32-27)31-23-9-6-10-25(17-23)36-20-24(34)19-33-13-11-22(12-14-33)16-21-7-4-3-5-8-21/h1,3-10,17-18,22,24,34H,11-16,19-20H2,(H,30,31,32)
• InChIKey: CFTJYCMHSVPXNX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 79.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol (CID 58996910) is 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol is C#CCOc1nc(Nc2cccc(OCC(O)CN3CCC(Cc4ccccc4)CC3)c2)ncc1Br.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?

The InChIKey is CFTJYCMHSVPXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-2-15-35-27-26(29)18-30-28(32-27)31-23-9-6-10-25(17-23)36-20-24(34)19-33-13-11-22(12-14-33)16-21-7-4-3-5-8-21/h1,3-10,17-18,22,24,34H,11-16,19-20H2,(H,30,31,32).

What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?

1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol has a molecular weight of 551.49 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol is sourced from PubChem (CID 58996910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).