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

C20H19N9O2S — CID 118528604

IUPAC2-[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
SMILESCn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(C(=O)CO)C4)c3)c3ccsc3n2)cn1
InChIInChI=1S/C20H19N9O2S/c1-27-9-14(7-22-27)24-19-25-17(15-2-5-32-18(15)26-19)13-6-23-29(8-13)20(3-4-21)11-28(12-20)16(31)10-30/h2,5-9,30H,3,10-12H2,1H3,(H,24,25,26)
InChIKeyDRJRJFDJIXUOPF-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.48
Rot. Bonds6

About 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

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 (PubChem CID 118528604) has the molecular formula C20H19N9O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118528604
Molecular FormulaC20H19N9O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name2-[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
SMILESCn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(C(=O)CO)C4)c3)c3ccsc3n2)cn1
InChIInChI=1S/C20H19N9O2S/c1-27-9-14(7-22-27)24-19-25-17(15-2-5-32-18(15)26-19)13-6-23-29(8-13)20(3-4-21)11-28(12-20)16(31)10-30/h2,5-9,30H,3,10-12H2,1H3,(H,24,25,26)
InChIKeyDRJRJFDJIXUOPF-UHFFFAOYSA-N
XLogP1.48
TPSA137.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 144669223
2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile
CID 90296851
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-[[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
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-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-[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
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
CID 123179436
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-[1-(3-methoxypropanoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 177254063
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(C(=O)CO)C4)c3)c3ccsc3n2)cn1.
What is the InChIKey of 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?
The InChIKey is DRJRJFDJIXUOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2S/c1-27-9-14(7-22-27)24-19-25-17(15-2-5-32-18(15)26-19)13-6-23-29(8-13)20(3-4-21)11-28(12-20)16(31)10-30/h2,5-9,30H,3,10-12H2,1H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 449.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118528604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).