N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H21N5 — CID 4092759

IUPACN-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIInChI=1S/C17H21N5/c1-4-5-8-18-16-14-10-21-22(17(14)20-11-19-16)15-7-6-12(2)9-13(15)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19,20)
InChIKeyRJQFOMCVJOLWOV-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.64
Rot. Bonds5

About N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 4092759) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID4092759
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC NameN-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIInChI=1S/C17H21N5/c1-4-5-8-18-16-14-10-21-22(17(14)20-11-19-16)15-7-6-12(2)9-13(15)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19,20)
InChIKeyRJQFOMCVJOLWOV-UHFFFAOYSA-N
XLogP3.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 4092759) is N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C.
What is the InChIKey of N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RJQFOMCVJOLWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-4-5-8-18-16-14-10-21-22(17(14)20-11-19-16)15-7-6-12(2)9-13(15)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19,20).
What are the key properties of N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 295.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 4092759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).