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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Related Compounds

2-methoxy-6-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyridine
CID 90829409
1-(6-methoxy-2-pyridinyl)-N-[(E)-pyridin-4-ylmethylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604936
1-Methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 134693866
5-(Methoxymethyl)-7-[4-(4-pyridinylmethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine
CID 56910278
N-[(2-methoxy-4-pyridinyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 47149143
Methyl 1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carbiMidate
CID 11243078
(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58853401
6-Fluoro-2-[5-(2-methoxypropan-2-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 89472345
[[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-methoxymethylidene]azanium
CID 142879524
1-[[4-[(3,3-Difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 146171801
1-[[4-(Pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)pyridin-4-yl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146171810
6-tert-butyl-1-methyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 56902182

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).