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

C₂₉H₂₈FN₇O — CID 164850913

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

[(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850913) has the molecular formula C₂₉H₂₈FN₇O and a molecular weight of 509.59 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164850913
• Molecular Formula: C₂₉H₂₈FN₇O
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.23
• IUPAC Name: [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: CCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12
• InChI: InChI=1S/C29H28FN7O/c1-2-38-23-10-9-18(17-6-5-12-32-25(17)23)26-27-28(36-35-26)34-24(14-33-27)37-13-11-19-21(15-37)29(19,16-31)20-7-3-4-8-22(20)30/h3-10,12,14,19,21H,2,11,13,15-16,31H2,1H3,(H,34,35,36)/t19-,21+,29-/m1/s1
• InChIKey: GGDRCEYFJILJNO-GZGBDJLISA-N
• XLogP: 4.46
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The IUPAC name of [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850913) is [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

What is the SMILES notation for [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The canonical SMILES for [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is CCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12.

What is the InChIKey of [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The InChIKey is GGDRCEYFJILJNO-GZGBDJLISA-N. The full InChI is InChI=1S/C29H28FN7O/c1-2-38-23-10-9-18(17-6-5-12-32-25(17)23)26-27-28(36-35-26)34-24(14-33-27)37-13-11-19-21(15-37)29(19,16-31)20-7-3-4-8-22(20)30/h3-10,12,14,19,21H,2,11,13,15-16,31H2,1H3,(H,34,35,36)/t19-,21+,29-/m1/s1.

What are the key properties of [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

[(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 509.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,7R)-3-[3-(8-ethoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164850913 — identifiers, structure, computed properties (public domain)

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