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

C16H19N5 — CID 3704584

IUPACN-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2-c1cccc(C)c1
InChIInChI=1S/C16H19N5/c1-3-4-8-17-15-14-10-20-21(16(14)19-11-18-15)13-7-5-6-12(2)9-13/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyPWCYLDSXNDAWET-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.34
Rot. Bonds5

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

N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 3704584) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID3704584
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC NameN-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2-c1cccc(C)c1
InChIInChI=1S/C16H19N5/c1-3-4-8-17-15-14-10-20-21(16(14)19-11-18-15)13-7-5-6-12(2)9-13/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyPWCYLDSXNDAWET-UHFFFAOYSA-N
XLogP3.34
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 3704584) is N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1ncnc2c1cnn2-c1cccc(C)c1.
What is the InChIKey of N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PWCYLDSXNDAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-3-4-8-17-15-14-10-20-21(16(14)19-11-18-15)13-7-5-6-12(2)9-13/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18,19).
What are the key properties of N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 281.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 3704584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).