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

C20H20N8O2S — CID 77107385

IUPAC2-[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
SMILESC[C@H](CO)n1cc(Nc2nc(-c3cnn(C4(CC#N)COC4)c3)c3sccc3n2)cn1
InChIInChI=1S/C20H20N8O2S/c1-13(10-29)27-9-15(7-22-27)24-19-25-16-2-5-31-18(16)17(26-19)14-6-23-28(8-14)20(3-4-21)11-30-12-20/h2,5-9,13,29H,3,10-12H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKeyIFZVSHSGXVDBEV-CYBMUJFWSA-N
MW436.50 g/mol
LogP2.69
Rot. Bonds7

About 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

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 (PubChem CID 77107385) has the molecular formula C20H20N8O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID77107385
Molecular FormulaC20H20N8O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name2-[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
SMILESC[C@H](CO)n1cc(Nc2nc(-c3cnn(C4(CC#N)COC4)c3)c3sccc3n2)cn1
InChIInChI=1S/C20H20N8O2S/c1-13(10-29)27-9-15(7-22-27)24-19-25-16-2-5-31-18(16)17(26-19)14-6-23-28(8-14)20(3-4-21)11-30-12-20/h2,5-9,13,29H,3,10-12H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKeyIFZVSHSGXVDBEV-CYBMUJFWSA-N
XLogP2.69
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CO)n1cc(Nc2nc(-c3cnn(C4(CC#N)COC4)c3)c3sccc3n2)cn1.
What is the InChIKey of 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?
The InChIKey is IFZVSHSGXVDBEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N8O2S/c1-13(10-29)27-9-15(7-22-27)24-19-25-16-2-5-31-18(16)17(26-19)14-6-23-28(8-14)20(3-4-21)11-30-12-20/h2,5-9,13,29H,3,10-12H2,1H3,(H,24,25,26)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77107385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).