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

C22H20FN7O2S2 — CID 77105207

IUPAC2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(F)cc4)nc4ccsc34)cn2)C1
InChIInChI=1S/C22H20FN7O2S2/c1-2-34(31,32)29-13-22(14-29,8-9-24)30-12-15(11-25-30)19-20-18(7-10-33-20)27-21(28-19)26-17-5-3-16(23)4-6-17/h3-7,10-12H,2,8,13-14H2,1H3,(H,26,27,28)
InChIKeyUZQXDLPABXRSRV-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.71
Rot. Bonds7

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

2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77105207) has the molecular formula C22H20FN7O2S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID77105207
Molecular FormulaC22H20FN7O2S2
Molecular Weight497.58 g/mol
Exact Mass497.11
IUPAC Name2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(F)cc4)nc4ccsc34)cn2)C1
InChIInChI=1S/C22H20FN7O2S2/c1-2-34(31,32)29-13-22(14-29,8-9-24)30-12-15(11-25-30)19-20-18(7-10-33-20)27-21(28-19)26-17-5-3-16(23)4-6-17/h3-7,10-12H,2,8,13-14H2,1H3,(H,26,27,28)
InChIKeyUZQXDLPABXRSRV-UHFFFAOYSA-N
XLogP3.71
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77105207) is 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)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-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(F)cc4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UZQXDLPABXRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2S2/c1-2-34(31,32)29-13-22(14-29,8-9-24)30-12-15(11-25-30)19-20-18(7-10-33-20)27-21(28-19)26-17-5-3-16(23)4-6-17/h3-7,10-12H,2,8,13-14H2,1H3,(H,26,27,28).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 497.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[2-(4-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).