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

C25H26BrN5O3S — CID 24958410

IUPAC4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br
InChIInChI=1S/C25H26BrN5O3S/c1-16-11-18(14-27)12-17(2)23(16)34-24-22(26)15-28-25(30-24)29-19-7-9-31(10-8-19)20-5-4-6-21(13-20)35(3,32)33/h4-6,11-13,15,19H,7-10H2,1-3H3,(H,28,29,30)
InChIKeyMVQIKLMBJRWJAW-UHFFFAOYSA-N
MW556.49 g/mol
LogP5.00
Rot. Bonds6

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

4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24958410) has the molecular formula C25H26BrN5O3S and a molecular weight of 556.49 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24958410
Molecular FormulaC25H26BrN5O3S
Molecular Weight556.49 g/mol
Exact Mass555.09
IUPAC Name4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br
InChIInChI=1S/C25H26BrN5O3S/c1-16-11-18(14-27)12-17(2)23(16)34-24-22(26)15-28-25(30-24)29-19-7-9-31(10-8-19)20-5-4-6-21(13-20)35(3,32)33/h4-6,11-13,15,19H,7-10H2,1-3H3,(H,28,29,30)
InChIKeyMVQIKLMBJRWJAW-UHFFFAOYSA-N
XLogP5.00
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24958410) is 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is MVQIKLMBJRWJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O3S/c1-16-11-18(14-27)12-17(2)23(16)34-24-22(26)15-28-25(30-24)29-19-7-9-31(10-8-19)20-5-4-6-21(13-20)35(3,32)33/h4-6,11-13,15,19H,7-10H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-bromo-2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 556.49 g/mol, XLogP of 5.00, 6 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-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24958410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).