2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C21H23N9OS — CID 118527940

IUPAC2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)(O)Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CNC4)c3)c3sccc3n2)cn1
InChIInChI=1S/C21H23N9OS/c1-20(2,31)13-29-10-15(8-24-29)26-19-27-16-3-6-32-18(16)17(28-19)14-7-25-30(9-14)21(4-5-22)11-23-12-21/h3,6-10,23,31H,4,11-13H2,1-2H3,(H,26,27,28)
InChIKeyGKFAOQAXXYSHDV-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.48
Rot. Bonds7

About 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118527940) has the molecular formula C21H23N9OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118527940
Molecular FormulaC21H23N9OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)(O)Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CNC4)c3)c3sccc3n2)cn1
InChIInChI=1S/C21H23N9OS/c1-20(2,31)13-29-10-15(8-24-29)26-19-27-16-3-6-32-18(16)17(28-19)14-7-25-30(9-14)21(4-5-22)11-23-12-21/h3,6-10,23,31H,4,11-13H2,1-2H3,(H,26,27,28)
InChIKeyGKFAOQAXXYSHDV-UHFFFAOYSA-N
XLogP2.48
TPSA129.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 144669245
2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 90296652
2-[3-[4-[2-[[1-[(2R)-1-hydroxypropan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 77107385
2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 90296848
2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 77106190
2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 155131364
2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 90296701
4-[1-[4-(aminomethyl)oxan-4-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155131368
2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 144669286
4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155131383
2-[1-(2-hydroxyacetyl)-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 118528604
2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile
CID 90296851

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 118527940) is 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)(O)Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CNC4)c3)c3sccc3n2)cn1.
What is the InChIKey of 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GKFAOQAXXYSHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9OS/c1-20(2,31)13-29-10-15(8-24-29)26-19-27-16-3-6-32-18(16)17(28-19)14-7-25-30(9-14)21(4-5-22)11-23-12-21/h3,6-10,23,31H,4,11-13H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 449.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118527940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).