2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C21H20N8O2S2 — CID 77105209

IUPAC2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cccnc4)nc4ccsc34)cn2)C1
InChIInChI=1S/C21H20N8O2S2/c1-2-33(30,31)28-13-21(14-28,6-7-22)29-12-15(10-24-29)18-19-17(5-9-32-19)26-20(27-18)25-16-4-3-8-23-11-16/h3-5,8-12H,2,6,13-14H2,1H3,(H,25,26,27)
InChIKeyGVXNNYCJGVQZRN-UHFFFAOYSA-N
MW480.58 g/mol
LogP2.97
Rot. Bonds7

About 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77105209) has the molecular formula C21H20N8O2S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID77105209
Molecular FormulaC21H20N8O2S2
Molecular Weight480.58 g/mol
Exact Mass480.12
IUPAC Name2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cccnc4)nc4ccsc34)cn2)C1
InChIInChI=1S/C21H20N8O2S2/c1-2-33(30,31)28-13-21(14-28,6-7-22)29-12-15(10-24-29)18-19-17(5-9-32-19)26-20(27-18)25-16-4-3-8-23-11-16/h3-5,8-12H,2,6,13-14H2,1H3,(H,25,26,27)
InChIKeyGVXNNYCJGVQZRN-UHFFFAOYSA-N
XLogP2.97
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77105209) is 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cccnc4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GVXNNYCJGVQZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2S2/c1-2-33(30,31)28-13-21(14-28,6-7-22)29-12-15(10-24-29)18-19-17(5-9-32-19)26-20(27-18)25-16-4-3-8-23-11-16/h3-5,8-12H,2,6,13-14H2,1H3,(H,25,26,27).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 480.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).