2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C22H27N7O2S2 — CID 77105210

IUPAC2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CCCCC4)nc4ccsc34)cn2)C1
InChIInChI=1S/C22H27N7O2S2/c1-2-33(30,31)28-14-22(15-28,9-10-23)29-13-16(12-24-29)19-20-18(8-11-32-20)26-21(27-19)25-17-6-4-3-5-7-17/h8,11-13,17H,2-7,9,14-15H2,1H3,(H,25,26,27)
InChIKeyRXJUVKQEBQQGBP-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.57
Rot. Bonds7

About 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 77105210) has the molecular formula C22H27N7O2S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
PubChem CID77105210
Molecular FormulaC22H27N7O2S2
Molecular Weight485.64 g/mol
Exact Mass485.17
IUPAC Name2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CCCCC4)nc4ccsc34)cn2)C1
InChIInChI=1S/C22H27N7O2S2/c1-2-33(30,31)28-14-22(15-28,9-10-23)29-13-16(12-24-29)19-20-18(8-11-32-20)26-21(27-19)25-17-6-4-3-5-7-17/h8,11-13,17H,2-7,9,14-15H2,1H3,(H,25,26,27)
InChIKeyRXJUVKQEBQQGBP-UHFFFAOYSA-N
XLogP3.57
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.57
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-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 77105210) is 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CCCCC4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is RXJUVKQEBQQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S2/c1-2-33(30,31)28-14-22(15-28,9-10-23)29-13-16(12-24-29)19-20-18(8-11-32-20)26-21(27-19)25-17-6-4-3-5-7-17/h8,11-13,17H,2-7,9,14-15H2,1H3,(H,25,26,27).
What are the key properties of 2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 485.64 g/mol, XLogP of 3.57, 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-(cyclohexylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).