3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C21H19N7O — CID 118059510

IUPAC3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C21H19N7O/c1-13-20(14(2)29-26-13)15-7-18-21(24-8-15)17(16-9-25-27(3)10-16)11-28(18)12-19-22-5-4-6-23-19/h4-11H,12H2,1-3H3
InChIKeyXIHSSWODHBTEJB-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.55
Rot. Bonds4

About 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 118059510) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID118059510
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C21H19N7O/c1-13-20(14(2)29-26-13)15-7-18-21(24-8-15)17(16-9-25-27(3)10-16)11-28(18)12-19-22-5-4-6-23-19/h4-11H,12H2,1-3H3
InChIKeyXIHSSWODHBTEJB-UHFFFAOYSA-N
XLogP3.55
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 118059510) is 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(Cc3ncccn3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is XIHSSWODHBTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-13-20(14(2)29-26-13)15-7-18-21(24-8-15)17(16-9-25-27(3)10-16)11-28(18)12-19-22-5-4-6-23-19/h4-11H,12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 385.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 118059510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).