6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine

C27H25FN8 — CID 171410186

IUPAC6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(N)nccc6c5)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C27H25FN8/c28-21-4-2-1-3-19(21)27(14-29)18-8-10-36(13-20(18)27)22-12-32-24-23(34-35-26(24)33-22)16-5-6-17-15(11-16)7-9-31-25(17)30/h1-7,9,11-12,18,20H,8,10,13-14,29H2,(H2,30,31)(H,33,34,35)/t18-,20+,27-/m1/s1
InChIKeyFRISJVJMFREOOC-ZNFWPTJWSA-N
MW480.55 g/mol
LogP3.64
Rot. Bonds4

About 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine

6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine (PubChem CID 171410186) has the molecular formula C27H25FN8 and a molecular weight of 480.55 g/mol. Its IUPAC name is 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine
PubChem CID171410186
Molecular FormulaC27H25FN8
Molecular Weight480.55 g/mol
Exact Mass480.22
IUPAC Name6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(N)nccc6c5)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C27H25FN8/c28-21-4-2-1-3-19(21)27(14-29)18-8-10-36(13-20(18)27)22-12-32-24-23(34-35-26(24)33-22)16-5-6-17-15(11-16)7-9-31-25(17)30/h1-7,9,11-12,18,20H,8,10,13-14,29H2,(H2,30,31)(H,33,34,35)/t18-,20+,27-/m1/s1
InChIKeyFRISJVJMFREOOC-ZNFWPTJWSA-N
XLogP3.64
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine?
The IUPAC name of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine (CID 171410186) is 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine.
What is the SMILES notation for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine?
The canonical SMILES for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(N)nccc6c5)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine?
The InChIKey is FRISJVJMFREOOC-ZNFWPTJWSA-N. The full InChI is InChI=1S/C27H25FN8/c28-21-4-2-1-3-19(21)27(14-29)18-8-10-36(13-20(18)27)22-12-32-24-23(34-35-26(24)33-22)16-5-6-17-15(11-16)7-9-31-25(17)30/h1-7,9,11-12,18,20H,8,10,13-14,29H2,(H2,30,31)(H,33,34,35)/t18-,20+,27-/m1/s1.
What are the key properties of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine?
6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine has a molecular weight of 480.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-1-amine is sourced from PubChem (CID 171410186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).