4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C21H22N6O2 — CID 139406165

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1noc(C)c1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H22N6O2/c1-12-11-28-9-8-27(12)18-10-17(19-13(2)26-29-14(19)3)24-21(25-18)16-5-7-23-20-15(16)4-6-22-20/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23)
InChIKeyXZGDDNWLQBBTLX-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.52
Rot. Bonds3

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 139406165) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID139406165
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1noc(C)c1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H22N6O2/c1-12-11-28-9-8-27(12)18-10-17(19-13(2)26-29-14(19)3)24-21(25-18)16-5-7-23-20-15(16)4-6-22-20/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23)
InChIKeyXZGDDNWLQBBTLX-UHFFFAOYSA-N
XLogP3.52
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 139406165) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1noc(C)c1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is XZGDDNWLQBBTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-12-11-28-9-8-27(12)18-10-17(19-13(2)26-29-14(19)3)24-21(25-18)16-5-7-23-20-15(16)4-6-22-20/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 390.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 139406165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).