2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile

C27H27BrN6O3 — CID 58891371

About 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile

2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 58891371) has the molecular formula C27H27BrN6O3 and a molecular weight of 563.46 g/mol. Its IUPAC name is 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
• PubChem CID: 58891371
• Molecular Formula: C27H27BrN6O3
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
• SMILES: C#CCOc1nc(Nc2ccc(OCC(O)CN3CCN(c4ccccc4C#N)CC3)cc2)ncc1Br
• InChI: InChI=1S/C27H27BrN6O3/c1-2-15-36-26-24(28)17-30-27(32-26)31-21-7-9-23(10-8-21)37-19-22(35)18-33-11-13-34(14-12-33)25-6-4-3-5-20(25)16-29/h1,3-10,17,22,35H,11-15,18-19H2,(H,30,31,32)
• InChIKey: JGQJQSVYKFEPQL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 106.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 58891371) is 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile is C#CCOc1nc(Nc2ccc(OCC(O)CN3CCN(c4ccccc4C#N)CC3)cc2)ncc1Br.

What is the InChIKey of 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The InChIKey is JGQJQSVYKFEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O3/c1-2-15-36-26-24(28)17-30-27(32-26)31-21-7-9-23(10-8-21)37-19-22(35)18-33-11-13-34(14-12-33)25-6-4-3-5-20(25)16-29/h1,3-10,17,22,35H,11-15,18-19H2,(H,30,31,32).

What are the key properties of 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 563.46 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]-2-hydroxypropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 58891371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).