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

C17H19N5 — CID 11460586

IUPACN-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2/C=C/c1ccccc1
InChIInChI=1S/C17H19N5/c1-2-3-10-18-16-15-12-21-22(17(15)20-13-19-16)11-9-14-7-5-4-6-8-14/h4-9,11-13H,2-3,10H2,1H3,(H,18,19,20)/b11-9+
InChIKeyJQRXKKJXGZNTFA-PKNBQFBNSA-N
MW293.37 g/mol
LogP3.67
Rot. Bonds6

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

N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11460586) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID11460586
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC NameN-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2/C=C/c1ccccc1
InChIInChI=1S/C17H19N5/c1-2-3-10-18-16-15-12-21-22(17(15)20-13-19-16)11-9-14-7-5-4-6-8-14/h4-9,11-13H,2-3,10H2,1H3,(H,18,19,20)/b11-9+
InChIKeyJQRXKKJXGZNTFA-PKNBQFBNSA-N
XLogP3.67
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.67
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-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 11460586) is N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1ncnc2c1cnn2/C=C/c1ccccc1.
What is the InChIKey of N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JQRXKKJXGZNTFA-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H19N5/c1-2-3-10-18-16-15-12-21-22(17(15)20-13-19-16)11-9-14-7-5-4-6-8-14/h4-9,11-13H,2-3,10H2,1H3,(H,18,19,20)/b11-9+.
What are the key properties of N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 293.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11460586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).