4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C25H23N5O2 — CID 118060384

IUPAC4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(-c2cn(C(C)c3ccccc3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C25H23N5O2/c1-15-23(17(3)32-29-15)19-10-22-24(26-11-19)21(20-12-27-25(31-4)28-13-20)14-30(22)16(2)18-8-6-5-7-9-18/h5-14,16H,1-4H3
InChIKeyWQZHNYIARYDBJU-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.38
Rot. Bonds5

About 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118060384) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118060384
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(-c2cn(C(C)c3ccccc3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C25H23N5O2/c1-15-23(17(3)32-29-15)19-10-22-24(26-11-19)21(20-12-27-25(31-4)28-13-20)14-30(22)16(2)18-8-6-5-7-9-18/h5-14,16H,1-4H3
InChIKeyWQZHNYIARYDBJU-UHFFFAOYSA-N
XLogP5.38
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118060384) is 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is COc1ncc(-c2cn(C(C)c3ccccc3)c3cc(-c4c(C)noc4C)cnc23)cn1.
What is the InChIKey of 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WQZHNYIARYDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-15-23(17(3)32-29-15)19-10-22-24(26-11-19)21(20-12-27-25(31-4)28-13-20)14-30(22)16(2)18-8-6-5-7-9-18/h5-14,16H,1-4H3.
What are the key properties of 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 425.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118060384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).