3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde

C14H13N5O2 — CID 86630405

IUPAC3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1nn(C)c2nc(N)ncc12
InChIInChI=1S/C14H13N5O2/c1-19-13-10(6-16-14(15)17-13)12(18-19)9-5-8(7-20)3-4-11(9)21-2/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyNGTVSSLJEKNOFJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.43
Rot. Bonds3

About 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde

3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde (PubChem CID 86630405) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde
PubChem CID86630405
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1nn(C)c2nc(N)ncc12
InChIInChI=1S/C14H13N5O2/c1-19-13-10(6-16-14(15)17-13)12(18-19)9-5-8(7-20)3-4-11(9)21-2/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyNGTVSSLJEKNOFJ-UHFFFAOYSA-N
XLogP1.43
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
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-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde (CID 86630405) is 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1-c1nn(C)c2nc(N)ncc12.
What is the InChIKey of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde?
The InChIKey is NGTVSSLJEKNOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-19-13-10(6-16-14(15)17-13)12(18-19)9-5-8(7-20)3-4-11(9)21-2/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde?
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde has a molecular weight of 283.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde is sourced from PubChem (CID 86630405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).