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

C26H24FN7O — CID 134500367

IUPAC1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(N5CC[C@@H](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)/t19-/m1/s1
InChIKeyOFHMGEYYJRRNFA-LJQANCHMSA-N
MW469.52 g/mol
LogP4.72
Rot. Bonds6

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

1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine (PubChem CID 134500367) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine.

Molecular Properties

Compound Name1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
PubChem CID134500367
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(N5CC[C@@H](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)/t19-/m1/s1
InChIKeyOFHMGEYYJRRNFA-LJQANCHMSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
The IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine (CID 134500367) is 1-[(3R)-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-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
The canonical SMILES for 1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine is COc1ccc(Cn2nc(Nc3ccc4c(N5CC[C@@H](F)C5)nccc4c3)c3nccnc32)cc1.
What is the InChIKey of 1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
The InChIKey is OFHMGEYYJRRNFA-LJQANCHMSA-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)/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine?
1-[(3R)-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-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine is sourced from PubChem (CID 134500367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).