N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H15FN6O — CID 53239950

IUPACN-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(NN=Cc4ccc(F)cc4)ncnc32)c1
InChIInChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25)
InChIKeyRAOQCDVBADRLDK-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.41
Rot. Bonds5

About N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53239950) has the molecular formula C19H15FN6O and a molecular weight of 362.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53239950
Molecular FormulaC19H15FN6O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(NN=Cc4ccc(F)cc4)ncnc32)c1
InChIInChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25)
InChIKeyRAOQCDVBADRLDK-UHFFFAOYSA-N
XLogP3.41
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.41
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 N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53239950) is N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2ncc3c(NN=Cc4ccc(F)cc4)ncnc32)c1.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RAOQCDVBADRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25).
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 362.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53239950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).