6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde

C17H16N6O — CID 52945348

IUPAC6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde
SMILESCC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C17H16N6O/c1-9(2)23-17-14(16(18)20-8-21-17)15(22-23)10-3-4-12-11(7-24)6-19-13(12)5-10/h3-9,19H,1-2H3,(H2,18,20,21)
InChIKeyQRJVSLZNMWIKRS-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.95
Rot. Bonds3

About 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde

6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde (PubChem CID 52945348) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde
PubChem CID52945348
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde
SMILESCC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C17H16N6O/c1-9(2)23-17-14(16(18)20-8-21-17)15(22-23)10-3-4-12-11(7-24)6-19-13(12)5-10/h3-9,19H,1-2H3,(H2,18,20,21)
InChIKeyQRJVSLZNMWIKRS-UHFFFAOYSA-N
XLogP2.95
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde?
The IUPAC name of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde (CID 52945348) is 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde is CC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde?
The InChIKey is QRJVSLZNMWIKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-9(2)23-17-14(16(18)20-8-21-17)15(22-23)10-3-4-12-11(7-24)6-19-13(12)5-10/h3-9,19H,1-2H3,(H2,18,20,21).
What are the key properties of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde?
6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde has a molecular weight of 320.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 52945348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).