2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C23H23N7O2S2 — CID 77105206

IUPAC2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccccc4)nc4cc(C)sc34)cn2)C1
InChIInChI=1S/C23H23N7O2S2/c1-3-34(31,32)29-14-23(15-29,9-10-24)30-13-17(12-25-30)20-21-19(11-16(2)33-21)27-22(28-20)26-18-7-5-4-6-8-18/h4-8,11-13H,3,9,14-15H2,1-2H3,(H,26,27,28)
InChIKeyPZRNMQMYBAEWML-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.88
Rot. Bonds7

About 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 77105206) has the molecular formula C23H23N7O2S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
PubChem CID77105206
Molecular FormulaC23H23N7O2S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC Name2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccccc4)nc4cc(C)sc34)cn2)C1
InChIInChI=1S/C23H23N7O2S2/c1-3-34(31,32)29-14-23(15-29,9-10-24)30-13-17(12-25-30)20-21-19(11-16(2)33-21)27-22(28-20)26-18-7-5-4-6-8-18/h4-8,11-13H,3,9,14-15H2,1-2H3,(H,26,27,28)
InChIKeyPZRNMQMYBAEWML-UHFFFAOYSA-N
XLogP3.88
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 77105206) is 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccccc4)nc4cc(C)sc34)cn2)C1.
What is the InChIKey of 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is PZRNMQMYBAEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S2/c1-3-34(31,32)29-14-23(15-29,9-10-24)30-13-17(12-25-30)20-21-19(11-16(2)33-21)27-22(28-20)26-18-7-5-4-6-8-18/h4-8,11-13H,3,9,14-15H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 493.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-anilino-6-methylthieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).