2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol

C21H20N6O3S — CID 129212873

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(Cc4cscn4)c2)C3O)cnc1OC
InChIInChI=1S/C21H20N6O3S/c1-29-19-5-13(6-22-20(19)30-2)17-4-3-16-18(25-17)10-27(21(16)28)15-7-24-26(9-15)8-14-11-31-12-23-14/h3-7,9,11-12,21,28H,8,10H2,1-2H3
InChIKeyNYEDUFBKEHXGNS-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.87
Rot. Bonds6

About 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol

2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol (PubChem CID 129212873) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol
PubChem CID129212873
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(Cc4cscn4)c2)C3O)cnc1OC
InChIInChI=1S/C21H20N6O3S/c1-29-19-5-13(6-22-20(19)30-2)17-4-3-16-18(25-17)10-27(21(16)28)15-7-24-26(9-15)8-14-11-31-12-23-14/h3-7,9,11-12,21,28H,8,10H2,1-2H3
InChIKeyNYEDUFBKEHXGNS-UHFFFAOYSA-N
XLogP2.87
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol (CID 129212873) is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(n2)CN(c2cnn(Cc4cscn4)c2)C3O)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is NYEDUFBKEHXGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-29-19-5-13(6-22-20(19)30-2)17-4-3-16-18(25-17)10-27(21(16)28)15-7-24-26(9-15)8-14-11-31-12-23-14/h3-7,9,11-12,21,28H,8,10H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 436.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 129212873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).