2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile

C21H26N8O2S — CID 166595886

IUPAC2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
SMILESCC(C#N)C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C21H26N8O2S/c1-15(9-22)21(12-27(13-21)17-4-7-28(8-5-17)32(2,30)31)29-11-16(10-26-29)19-18-3-6-23-20(18)25-14-24-19/h3,6,10-11,14-15,17H,4-5,7-8,12-13H2,1-2H3,(H,23,24,25)
InChIKeyPMEYOFBRYPJRFV-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.42
Rot. Bonds5

About 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile

2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile (PubChem CID 166595886) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile.

Molecular Properties

Compound Name2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
PubChem CID166595886
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
SMILESCC(C#N)C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C21H26N8O2S/c1-15(9-22)21(12-27(13-21)17-4-7-28(8-5-17)32(2,30)31)29-11-16(10-26-29)19-18-3-6-23-20(18)25-14-24-19/h3,6,10-11,14-15,17H,4-5,7-8,12-13H2,1-2H3,(H,23,24,25)
InChIKeyPMEYOFBRYPJRFV-UHFFFAOYSA-N
XLogP1.42
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
The IUPAC name of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile (CID 166595886) is 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile.
What is the SMILES notation for 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
The canonical SMILES for 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile is CC(C#N)C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
The InChIKey is PMEYOFBRYPJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-15(9-22)21(12-27(13-21)17-4-7-28(8-5-17)32(2,30)31)29-11-16(10-26-29)19-18-3-6-23-20(18)25-14-24-19/h3,6,10-11,14-15,17H,4-5,7-8,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile has a molecular weight of 454.56 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile is sourced from PubChem (CID 166595886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).