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

C19H19N9O2S2 — CID 77105387

IUPAC2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cn[nH]c4)nc4ccsc34)cn2)C1
InChIInChI=1S/C19H19N9O2S2/c1-2-32(29,30)27-11-19(12-27,4-5-20)28-10-13(7-23-28)16-17-15(3-6-31-17)25-18(26-16)24-14-8-21-22-9-14/h3,6-10H,2,4,11-12H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyNJEGWGNIJLJNNM-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.30
Rot. Bonds7

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

2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77105387) has the molecular formula C19H19N9O2S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID77105387
Molecular FormulaC19H19N9O2S2
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC Name2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cn[nH]c4)nc4ccsc34)cn2)C1
InChIInChI=1S/C19H19N9O2S2/c1-2-32(29,30)27-11-19(12-27,4-5-20)28-10-13(7-23-28)16-17-15(3-6-31-17)25-18(26-16)24-14-8-21-22-9-14/h3,6-10H,2,4,11-12H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyNJEGWGNIJLJNNM-UHFFFAOYSA-N
XLogP2.30
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77105387) is 2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cn[nH]c4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is NJEGWGNIJLJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N9O2S2/c1-2-32(29,30)27-11-19(12-27,4-5-20)28-10-13(7-23-28)16-17-15(3-6-31-17)25-18(26-16)24-14-8-21-22-9-14/h3,6-10H,2,4,11-12H2,1H3,(H,21,22)(H,24,25,26).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[2-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 469.56 g/mol, XLogP of 2.30, 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-(1H-pyrazol-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).