2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

C24H23N5O3 — CID 137103923

IUPAC2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCOc1cc(-c2ccc3c(O)n(-c4cncc(C(C)(C)C#N)c4)c(C)c3n2)cnc1OC
InChIInChI=1S/C24H23N5O3/c1-14-21-18(6-7-19(28-21)15-8-20(31-4)22(32-5)27-10-15)23(30)29(14)17-9-16(11-26-12-17)24(2,3)13-25/h6-12,30H,1-5H3
InChIKeyORMLUBNMYZOGFI-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.31
Rot. Bonds5

About 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 137103923) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID137103923
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCOc1cc(-c2ccc3c(O)n(-c4cncc(C(C)(C)C#N)c4)c(C)c3n2)cnc1OC
InChIInChI=1S/C24H23N5O3/c1-14-21-18(6-7-19(28-21)15-8-20(31-4)22(32-5)27-10-15)23(30)29(14)17-9-16(11-26-12-17)24(2,3)13-25/h6-12,30H,1-5H3
InChIKeyORMLUBNMYZOGFI-UHFFFAOYSA-N
XLogP4.31
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-(1H-pyrazol-5-yl)pyrrolo[3,4-b]pyridin-5-ol
CID 137127088
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2-fluoro-2-methylpropyl)pyrazol-3-yl]-7-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137072264
2-(5,6-dimethoxy-3-pyridinyl)-7-ethoxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137117667
2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile
CID 137058860
6-(1-tert-butylpyrazol-4-yl)-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol
CID 137133707
2-(5,6-dimethoxy-3-pyridinyl)-6-(5-ethoxy-3-pyridinyl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137147847
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-ethylpyrazol-4-yl)pyrrolo[3,4-b]pyridin-5-ol
CID 137099852
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137079102
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137128343
5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 137148201
6-(1-tert-butylpyrazol-4-yl)-2-[6-(difluoromethoxy)-5-methoxy-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137138482
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-(5-methylpyrazol-1-yl)ethyl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137167251

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 137103923) is 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is COc1cc(-c2ccc3c(O)n(-c4cncc(C(C)(C)C#N)c4)c(C)c3n2)cnc1OC.
What is the InChIKey of 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is ORMLUBNMYZOGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-14-21-18(6-7-19(28-21)15-8-20(31-4)22(32-5)27-10-15)23(30)29(14)17-9-16(11-26-12-17)24(2,3)13-25/h6-12,30H,1-5H3.
What are the key properties of 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 429.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 137103923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).