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

C26H27BrClN5O3S — CID 46911112

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

4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 46911112) has the molecular formula C26H27BrClN5O3S and a molecular weight of 604.96 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
• PubChem CID: 46911112
• Molecular Formula: C26H27BrClN5O3S
• Molecular Weight: 604.96 g/mol
• Exact Mass: 603.07
• IUPAC Name: 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1Br
• InChI: InChI=1S/C26H27BrClN5O3S/c1-16-10-18(13-29)11-17(2)24(16)36-25-22(27)14-30-26(32-25)31-20-6-8-33(9-7-20)15-19-4-5-21(12-23(19)28)37(3,34)35/h4-5,10-12,14,20H,6-9,15H2,1-3H3,(H,30,31,32)
• InChIKey: IGBORPMTTHEACU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 46911112) is 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

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

The canonical SMILES for 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1Br.

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

The InChIKey is IGBORPMTTHEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN5O3S/c1-16-10-18(13-29)11-17(2)24(16)36-25-22(27)14-30-26(32-25)31-20-6-8-33(9-7-20)15-19-4-5-21(12-23(19)28)37(3,34)35/h4-5,10-12,14,20H,6-9,15H2,1-3H3,(H,30,31,32).

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

4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 604.96 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 46911112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).