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

C19H21N7 — CID 4568643

IUPAC1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1
InChIInChI=1S/C19H21N7/c1-14-4-5-17(15(2)10-14)26-19-16(11-24-26)18(22-12-23-19)21-6-3-8-25-9-7-20-13-25/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,21,22,23)
InChIKeyPWGWVVNEIJVBET-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.13
Rot. Bonds6

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

1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 4568643) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID4568643
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1
InChIInChI=1S/C19H21N7/c1-14-4-5-17(15(2)10-14)26-19-16(11-24-26)18(22-12-23-19)21-6-3-8-25-9-7-20-13-25/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,21,22,23)
InChIKeyPWGWVVNEIJVBET-UHFFFAOYSA-N
XLogP3.13
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 4568643) is 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PWGWVVNEIJVBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7/c1-14-4-5-17(15(2)10-14)26-19-16(11-24-26)18(22-12-23-19)21-6-3-8-25-9-7-20-13-25/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 347.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 4568643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).