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

C30H30FN7O — CID 164850805

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850805) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164850805
• Molecular Formula: C30H30FN7O
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• IUPAC Name: [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: CC(C)Oc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12
• InChI: InChI=1S/C30H30FN7O/c1-17(2)39-24-10-9-19(18-6-5-12-33-26(18)24)27-28-29(37-36-27)35-25(14-34-28)38-13-11-20-22(15-38)30(20,16-32)21-7-3-4-8-23(21)31/h3-10,12,14,17,20,22H,11,13,15-16,32H2,1-2H3,(H,35,36,37)/t20-,22+,30-/m1/s1
• InChIKey: ONCWUBJUDKRHRC-OIPNOHFQSA-N
• XLogP: 4.85
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850805) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is CC(C)Oc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12.

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

The InChIKey is ONCWUBJUDKRHRC-OIPNOHFQSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-17(2)39-24-10-9-19(18-6-5-12-33-26(18)24)27-28-29(37-36-27)35-25(14-34-28)38-13-11-20-22(15-38)30(20,16-32)21-7-3-4-8-23(21)31/h3-10,12,14,17,20,22H,11,13,15-16,32H2,1-2H3,(H,35,36,37)/t20-,22+,30-/m1/s1.

What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 523.62 g/mol, XLogP of 4.85, 6 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-propan-2-yloxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).