1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine

C26H24FN7O — CID 134500370

IUPAC1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(N5CCC(F)C5)nccc4c3)c3nccnc32)cc1
InChIInChI=1S/C26H24FN7O/c1-35-21-5-2-17(3-6-21)15-34-26-23(28-11-12-30-26)24(32-34)31-20-4-7-22-18(14-20)8-10-29-25(22)33-13-9-19(27)16-33/h2-8,10-12,14,19H,9,13,15-16H2,1H3,(H,31,32)
InChIKeyOFHMGEYYJRRNFA-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.72
Rot. Bonds6

About 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine

1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine (PubChem CID 134500370) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine.

Molecular Properties

Compound Name1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
PubChem CID134500370
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(N5CCC(F)C5)nccc4c3)c3nccnc32)cc1
InChIInChI=1S/C26H24FN7O/c1-35-21-5-2-17(3-6-21)15-34-26-23(28-11-12-30-26)24(32-34)31-20-4-7-22-18(14-20)8-10-29-25(22)33-13-9-19(27)16-33/h2-8,10-12,14,19H,9,13,15-16H2,1H3,(H,31,32)
InChIKeyOFHMGEYYJRRNFA-UHFFFAOYSA-N
XLogP4.72
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-[4-(piperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218688
ML347
CID 44577753
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386768
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
The IUPAC name of 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine (CID 134500370) is 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine.
What is the SMILES notation for 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
The canonical SMILES for 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine is COc1ccc(Cn2nc(Nc3ccc4c(N5CCC(F)C5)nccc4c3)c3nccnc32)cc1.
What is the InChIKey of 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
The InChIKey is OFHMGEYYJRRNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-35-21-5-2-17(3-6-21)15-34-26-23(28-11-12-30-26)24(32-34)31-20-4-7-22-18(14-20)8-10-29-25(22)33-13-9-19(27)16-33/h2-8,10-12,14,19H,9,13,15-16H2,1H3,(H,31,32).
What are the key properties of 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine has a molecular weight of 469.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine is sourced from PubChem (CID 134500370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).