[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C28H26FN7O — CID 164860585

IUPAC[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2ccncc12
InChIInChI=1S/C28H26FN7O/c1-37-23-7-6-17(16-8-10-31-12-18(16)23)25-26-27(35-34-25)33-24(13-32-26)36-11-9-19-21(14-36)28(19,15-30)20-4-2-3-5-22(20)29/h2-8,10,12-13,19,21H,9,11,14-15,30H2,1H3,(H,33,34,35)/t19-,21+,28-/m1/s1
InChIKeyKSLHDESVHLJRHE-MRFDPFKHSA-N
MW495.56 g/mol
LogP4.07
Rot. Bonds5

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860585) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164860585
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2ccncc12
InChIInChI=1S/C28H26FN7O/c1-37-23-7-6-17(16-8-10-31-12-18(16)23)25-26-27(35-34-25)33-24(13-32-26)36-11-9-19-21(14-36)28(19,15-30)20-4-2-3-5-22(20)29/h2-8,10,12-13,19,21H,9,11,14-15,30H2,1H3,(H,33,34,35)/t19-,21+,28-/m1/s1
InChIKeyKSLHDESVHLJRHE-MRFDPFKHSA-N
XLogP4.07
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860585) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is COc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2ccncc12.
What is the InChIKey of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is KSLHDESVHLJRHE-MRFDPFKHSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-37-23-7-6-17(16-8-10-31-12-18(16)23)25-26-27(35-34-25)33-24(13-32-26)36-11-9-19-21(14-36)28(19,15-30)20-4-2-3-5-22(20)29/h2-8,10,12-13,19,21H,9,11,14-15,30H2,1H3,(H,33,34,35)/t19-,21+,28-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 495.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).