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'}

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Related Compounds

1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110432149
1-(3-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866417
N-(3,3-diphenylpropyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 8549579
N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol
CID 70986581
N-(3-chloro-4-methylphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531059
N-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63022609
N-cyclohexyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866420
1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017502
N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
CID 82191658
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713
1-(4-bromo-2-methylphenyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 104508918

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).