2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile

C21H17N5O4 — CID 137058860

IUPAC2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile
SMILESCOc1cc(-c2ccc3c(O)n(-c4ccc(OCC#N)nc4)cc3n2)cnc1OC
InChIInChI=1S/C21H17N5O4/c1-28-18-9-13(10-24-20(18)29-2)16-5-4-15-17(25-16)12-26(21(15)27)14-3-6-19(23-11-14)30-8-7-22/h3-6,9-12,27H,8H2,1-2H3
InChIKeyMDOXJRQCLMEHGG-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.11
Rot. Bonds6

About 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile

2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile (PubChem CID 137058860) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile
PubChem CID137058860
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile
SMILESCOc1cc(-c2ccc3c(O)n(-c4ccc(OCC#N)nc4)cc3n2)cnc1OC
InChIInChI=1S/C21H17N5O4/c1-28-18-9-13(10-24-20(18)29-2)16-5-4-15-17(25-16)12-26(21(15)27)14-3-6-19(23-11-14)30-8-7-22/h3-6,9-12,27H,8H2,1-2H3
InChIKeyMDOXJRQCLMEHGG-UHFFFAOYSA-N
XLogP3.11
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile with MolForge

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Related Compounds

2-(5,6-dimethoxy-3-pyridinyl)-6-(1-ethylpyrazol-4-yl)pyrrolo[3,4-b]pyridin-5-ol
CID 137099852
6-(1-tert-butylpyrazol-4-yl)-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol
CID 137133707
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-(6-butoxy-3-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137094816
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-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137117830
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137095258
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
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
6-(1-tert-butylpyrazol-4-yl)-2-[6-(difluoromethoxy)-5-methoxy-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137138482
2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxy-7-methylpyrrolo[3,4-b]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 137103923
2-(5,6-dimethoxy-3-pyridinyl)-6-(5-ethoxy-3-pyridinyl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137147847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile?
The IUPAC name of 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile (CID 137058860) is 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile.
What is the SMILES notation for 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile?
The canonical SMILES for 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile is COc1cc(-c2ccc3c(O)n(-c4ccc(OCC#N)nc4)cc3n2)cnc1OC.
What is the InChIKey of 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile?
The InChIKey is MDOXJRQCLMEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-28-18-9-13(10-24-20(18)29-2)16-5-4-15-17(25-16)12-26(21(15)27)14-3-6-19(23-11-14)30-8-7-22/h3-6,9-12,27H,8H2,1-2H3.
What are the key properties of 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile?
2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile has a molecular weight of 403.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]oxy]acetonitrile is sourced from PubChem (CID 137058860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).