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

C17H20N8O2S — CID 167126037

IUPAC2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H20N8O2S/c1-3-28(26,27)24-10-17(11-24,5-6-18)25-9-12(8-21-25)14-13-4-7-20-15(13)23-16(19-2)22-14/h4,7-9H,3,5,10-11H2,1-2H3,(H2,19,20,22,23)
InChIKeyZZYVNKXLVDOVTK-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.14
Rot. Bonds6

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

2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 167126037) has the molecular formula C17H20N8O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID167126037
Molecular FormulaC17H20N8O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H20N8O2S/c1-3-28(26,27)24-10-17(11-24,5-6-18)25-9-12(8-21-25)14-13-4-7-20-15(13)23-16(19-2)22-14/h4,7-9H,3,5,10-11H2,1-2H3,(H2,19,20,22,23)
InChIKeyZZYVNKXLVDOVTK-UHFFFAOYSA-N
XLogP1.14
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 167126037) is 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC)nc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is ZZYVNKXLVDOVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2S/c1-3-28(26,27)24-10-17(11-24,5-6-18)25-9-12(8-21-25)14-13-4-7-20-15(13)23-16(19-2)22-14/h4,7-9H,3,5,10-11H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 400.47 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 167126037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).