3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C16H18N6O — CID 127036442

IUPAC3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(/C=N/OCc2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C16H18N6O/c1-11(2)22-16-14(15(17)18-10-19-16)13(21-22)8-20-23-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,19)/b20-8+
InChIKeyNLQTYHUXTGSFJJ-DNTJNYDQSA-N
MW310.36 g/mol
LogP2.54
Rot. Bonds5

About 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 127036442) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID127036442
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(/C=N/OCc2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C16H18N6O/c1-11(2)22-16-14(15(17)18-10-19-16)13(21-22)8-20-23-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,19)/b20-8+
InChIKeyNLQTYHUXTGSFJJ-DNTJNYDQSA-N
XLogP2.54
TPSA91.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 127036442) is 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(/C=N/OCc2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NLQTYHUXTGSFJJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11(2)22-16-14(15(17)18-10-19-16)13(21-22)8-20-23-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,19)/b20-8+.
What are the key properties of 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 310.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 127036442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).