3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C21H18N6O2 — CID 86706976

IUPAC3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCc1cc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)on1
InChIInChI=1S/C21H18N6O2/c1-13-7-17(29-26-13)18-11-27(5-6-28-18)21-19-16(10-23-20(19)24-12-25-21)15-4-2-3-14(8-15)9-22/h2-4,7-8,10,12,18H,5-6,11H2,1H3,(H,23,24,25)
InChIKeyINGQNVFEYJPJFN-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.37
Rot. Bonds3

About 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 86706976) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID86706976
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCc1cc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)on1
InChIInChI=1S/C21H18N6O2/c1-13-7-17(29-26-13)18-11-27(5-6-28-18)21-19-16(10-23-20(19)24-12-25-21)15-4-2-3-14(8-15)9-22/h2-4,7-8,10,12,18H,5-6,11H2,1H3,(H,23,24,25)
InChIKeyINGQNVFEYJPJFN-UHFFFAOYSA-N
XLogP3.37
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 86706976) is 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is Cc1cc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)on1.
What is the InChIKey of 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is INGQNVFEYJPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13-7-17(29-26-13)18-11-27(5-6-28-18)21-19-16(10-23-20(19)24-12-25-21)15-4-2-3-14(8-15)9-22/h2-4,7-8,10,12,18H,5-6,11H2,1H3,(H,23,24,25).
What are the key properties of 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 386.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methyl-1,2-oxazol-5-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 86706976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).