3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde

C18H13N5O2 — CID 146581427

IUPAC3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCn1cc2c(Oc3cccc(C=O)c3)nc(-c3ccncc3)nc2n1
InChIInChI=1S/C18H13N5O2/c1-23-10-15-17(22-23)20-16(13-5-7-19-8-6-13)21-18(15)25-14-4-2-3-12(9-14)11-24/h2-11H,1H3
InChIKeyFLNHZOKTKZVBQL-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.03
Rot. Bonds4

About 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde

3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde (PubChem CID 146581427) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde
PubChem CID146581427
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCn1cc2c(Oc3cccc(C=O)c3)nc(-c3ccncc3)nc2n1
InChIInChI=1S/C18H13N5O2/c1-23-10-15-17(22-23)20-16(13-5-7-19-8-6-13)21-18(15)25-14-4-2-3-12(9-14)11-24/h2-11H,1H3
InChIKeyFLNHZOKTKZVBQL-UHFFFAOYSA-N
XLogP3.03
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde (CID 146581427) is 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde is Cn1cc2c(Oc3cccc(C=O)c3)nc(-c3ccncc3)nc2n1.
What is the InChIKey of 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is FLNHZOKTKZVBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-23-10-15-17(22-23)20-16(13-5-7-19-8-6-13)21-18(15)25-14-4-2-3-12(9-14)11-24/h2-11H,1H3.
What are the key properties of 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde?
3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde has a molecular weight of 331.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 146581427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).