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4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile

C23H24N8O2S — CID 123179436

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)cc4)nc(C)c3C)cn2)C1
InChIInChI=1S/C23H24N8O2S/c1-4-34(32,33)30-14-23(15-30,9-10-24)31-13-19(12-26-31)21-16(2)17(3)27-22(29-21)28-20-7-5-18(11-25)6-8-20/h5-8,12-13H,4,9,14-15H2,1-3H3,(H,27,28,29)
InChIKeyKPZBQLPSSJTTNX-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.85
Rot. Bonds7

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 123179436) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
PubChem CID123179436
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)cc4)nc(C)c3C)cn2)C1
InChIInChI=1S/C23H24N8O2S/c1-4-34(32,33)30-14-23(15-30,9-10-24)31-13-19(12-26-31)21-16(2)17(3)27-22(29-21)28-20-7-5-18(11-25)6-8-20/h5-8,12-13H,4,9,14-15H2,1-3H3,(H,27,28,29)
InChIKeyKPZBQLPSSJTTNX-UHFFFAOYSA-N
XLogP2.85
TPSA140.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile (CID 123179436) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)cc4)nc(C)c3C)cn2)C1.
What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KPZBQLPSSJTTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c1-4-34(32,33)30-14-23(15-30,9-10-24)31-13-19(12-26-31)21-16(2)17(3)27-22(29-21)28-20-7-5-18(11-25)6-8-20/h5-8,12-13H,4,9,14-15H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 476.57 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 123179436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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