2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C20H21N9O2S2 — CID 77106985

IUPAC2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cc(C)[nH]n4)nc4ccsc34)cn2)C1
InChIInChI=1S/C20H21N9O2S2/c1-3-33(30,31)28-11-20(12-28,5-6-21)29-10-14(9-22-29)17-18-15(4-7-32-18)23-19(25-17)24-16-8-13(2)26-27-16/h4,7-10H,3,5,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyMFYOOGPOAXWXLI-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.60
Rot. Bonds7

About 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106985) has the molecular formula C20H21N9O2S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID77106985
Molecular FormulaC20H21N9O2S2
Molecular Weight483.58 g/mol
Exact Mass483.13
IUPAC Name2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cc(C)[nH]n4)nc4ccsc34)cn2)C1
InChIInChI=1S/C20H21N9O2S2/c1-3-33(30,31)28-11-20(12-28,5-6-21)29-10-14(9-22-29)17-18-15(4-7-32-18)23-19(25-17)24-16-8-13(2)26-27-16/h4,7-10H,3,5,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyMFYOOGPOAXWXLI-UHFFFAOYSA-N
XLogP2.60
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106985) is 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]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-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cc(C)[nH]n4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is MFYOOGPOAXWXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2S2/c1-3-33(30,31)28-11-20(12-28,5-6-21)29-10-14(9-22-29)17-18-15(4-7-32-18)23-19(25-17)24-16-8-13(2)26-27-16/h4,7-10H,3,5,11-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 483.58 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).