2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile

C23H22N6O — CID 129186825

IUPAC2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile
SMILESCC(C)Oc1ncc(-c2cc3cc(-c4ccccn4)cnc3n2C(C)(C)C#N)cn1
InChIInChI=1S/C23H22N6O/c1-15(2)30-22-27-12-18(13-28-22)20-10-16-9-17(19-7-5-6-8-25-19)11-26-21(16)29(20)23(3,4)14-24/h5-13,15H,1-4H3
InChIKeyUPRWOHGYSFLIKA-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.60
Rot. Bonds5

About 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile

2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile (PubChem CID 129186825) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile
PubChem CID129186825
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile
SMILESCC(C)Oc1ncc(-c2cc3cc(-c4ccccn4)cnc3n2C(C)(C)C#N)cn1
InChIInChI=1S/C23H22N6O/c1-15(2)30-22-27-12-18(13-28-22)20-10-16-9-17(19-7-5-6-8-25-19)11-26-21(16)29(20)23(3,4)14-24/h5-13,15H,1-4H3
InChIKeyUPRWOHGYSFLIKA-UHFFFAOYSA-N
XLogP4.60
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile (CID 129186825) is 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile is CC(C)Oc1ncc(-c2cc3cc(-c4ccccn4)cnc3n2C(C)(C)C#N)cn1.
What is the InChIKey of 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile?
The InChIKey is UPRWOHGYSFLIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15(2)30-22-27-12-18(13-28-22)20-10-16-9-17(19-7-5-6-8-25-19)11-26-21(16)29(20)23(3,4)14-24/h5-13,15H,1-4H3.
What are the key properties of 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile?
2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile has a molecular weight of 398.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 129186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).