4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol

C17H13N5O3 — CID 164610600

IUPAC4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol
SMILESCOc1ncc(-c2[nH]nc3ncc(-c4ccc(O)c(O)c4)cc23)cn1
InChIInChI=1S/C17H13N5O3/c1-25-17-19-7-11(8-20-17)15-12-4-10(6-18-16(12)22-21-15)9-2-3-13(23)14(24)5-9/h2-8,23-24H,1H3,(H,18,21,22)
InChIKeyPWJRDKVZXNVBIV-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.50
Rot. Bonds3

About 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol

4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol (PubChem CID 164610600) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol
PubChem CID164610600
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol
SMILESCOc1ncc(-c2[nH]nc3ncc(-c4ccc(O)c(O)c4)cc23)cn1
InChIInChI=1S/C17H13N5O3/c1-25-17-19-7-11(8-20-17)15-12-4-10(6-18-16(12)22-21-15)9-2-3-13(23)14(24)5-9/h2-8,23-24H,1H3,(H,18,21,22)
InChIKeyPWJRDKVZXNVBIV-UHFFFAOYSA-N
XLogP2.50
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol (CID 164610600) is 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol is COc1ncc(-c2[nH]nc3ncc(-c4ccc(O)c(O)c4)cc23)cn1.
What is the InChIKey of 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol?
The InChIKey is PWJRDKVZXNVBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-25-17-19-7-11(8-20-17)15-12-4-10(6-18-16(12)22-21-15)9-2-3-13(23)14(24)5-9/h2-8,23-24H,1H3,(H,18,21,22).
What are the key properties of 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol?
4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol has a molecular weight of 335.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol is sourced from PubChem (CID 164610600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).