1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine

C14H15BrN6O — CID 153351961

IUPAC1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccncc2)nc2c1cnn2CCCBr
InChIInChI=1S/C14H15BrN6O/c15-4-1-7-21-13-11(8-18-21)12(16)19-14(20-13)22-9-10-2-5-17-6-3-10/h2-3,5-6,8H,1,4,7,9H2,(H2,16,19,20)
InChIKeyZIXAVIQZLXZOMY-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.17
Rot. Bonds6

About 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 153351961) has the molecular formula C14H15BrN6O and a molecular weight of 363.22 g/mol. Its IUPAC name is 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID153351961
Molecular FormulaC14H15BrN6O
Molecular Weight363.22 g/mol
Exact Mass362.05
IUPAC Name1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccncc2)nc2c1cnn2CCCBr
InChIInChI=1S/C14H15BrN6O/c15-4-1-7-21-13-11(8-18-21)12(16)19-14(20-13)22-9-10-2-5-17-6-3-10/h2-3,5-6,8H,1,4,7,9H2,(H2,16,19,20)
InChIKeyZIXAVIQZLXZOMY-UHFFFAOYSA-N
XLogP2.17
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 153351961) is 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(OCc2ccncc2)nc2c1cnn2CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZIXAVIQZLXZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6O/c15-4-1-7-21-13-11(8-18-21)12(16)19-14(20-13)22-9-10-2-5-17-6-3-10/h2-3,5-6,8H,1,4,7,9H2,(H2,16,19,20).
What are the key properties of 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 363.22 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153351961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).