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

C21H26N8O2S — CID 67390830

IUPAC2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C21H26N8O2S/c1-2-32(30,31)28-9-4-17(5-10-28)27-13-21(14-27,6-7-22)29-12-16(11-26-29)19-18-3-8-23-20(18)25-15-24-19/h3,8,11-12,15,17H,2,4-6,9-10,13-14H2,1H3,(H,23,24,25)
InChIKeyKJFJYVLMUOKLEM-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.56
Rot. Bonds6

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

2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390830) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67390830
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C21H26N8O2S/c1-2-32(30,31)28-9-4-17(5-10-28)27-13-21(14-27,6-7-22)29-12-16(11-26-29)19-18-3-8-23-20(18)25-15-24-19/h3,8,11-12,15,17H,2,4-6,9-10,13-14H2,1H3,(H,23,24,25)
InChIKeyKJFJYVLMUOKLEM-UHFFFAOYSA-N
XLogP1.56
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390830) is 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is KJFJYVLMUOKLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-2-32(30,31)28-9-4-17(5-10-28)27-13-21(14-27,6-7-22)29-12-16(11-26-29)19-18-3-8-23-20(18)25-15-24-19/h3,8,11-12,15,17H,2,4-6,9-10,13-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 454.56 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67390830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).