4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C25H23BrN6O — CID 24958408

About 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24958408) has the molecular formula C25H23BrN6O and a molecular weight of 503.40 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
• PubChem CID: 24958408
• Molecular Formula: C25H23BrN6O
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.11
• IUPAC Name: 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1Br
• InChI: InChI=1S/C25H23BrN6O/c1-16-10-19(14-28)11-17(2)23(16)33-24-22(26)15-29-25(31-24)30-20-6-8-32(9-7-20)21-5-3-4-18(12-21)13-27/h3-5,10-12,15,20H,6-9H2,1-2H3,(H,29,30,31)
• InChIKey: JEJPESDHSKQOHF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 97.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24958408) is 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1Br.

What is the InChIKey of 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?

The InChIKey is JEJPESDHSKQOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O/c1-16-10-19(14-28)11-17(2)23(16)33-24-22(26)15-29-25(31-24)30-20-6-8-32(9-7-20)21-5-3-4-18(12-21)13-27/h3-5,10-12,15,20H,6-9H2,1-2H3,(H,29,30,31).

What are the key properties of 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?

4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 503.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24958408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).