[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C27H24FN7 — CID 164850829

IUPAC[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNCC1(c2ccccc2F)C2CCN(c3cnc4c(-c5cccc6ncccc56)[nH]nc4n3)CC21
InChIInChI=1S/C27H24FN7/c28-21-8-2-1-7-19(21)27(15-29)18-10-12-35(14-20(18)27)23-13-31-25-24(33-34-26(25)32-23)17-5-3-9-22-16(17)6-4-11-30-22/h1-9,11,13,18,20H,10,12,14-15,29H2,(H,32,33,34)
InChIKeyWNAVBINZYDOASE-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.06
Rot. Bonds4

About [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850829) has the molecular formula C27H24FN7 and a molecular weight of 465.54 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850829
Molecular FormulaC27H24FN7
Molecular Weight465.54 g/mol
Exact Mass465.21
IUPAC Name[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNCC1(c2ccccc2F)C2CCN(c3cnc4c(-c5cccc6ncccc56)[nH]nc4n3)CC21
InChIInChI=1S/C27H24FN7/c28-21-8-2-1-7-19(21)27(15-29)18-10-12-35(14-20(18)27)23-13-31-25-24(33-34-26(25)32-23)17-5-3-9-22-16(17)6-4-11-30-22/h1-9,11,13,18,20H,10,12,14-15,29H2,(H,32,33,34)
InChIKeyWNAVBINZYDOASE-UHFFFAOYSA-N
XLogP4.06
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850829) is [7-(2-fluorophenyl)-3-(3-quinolin-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 [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NCC1(c2ccccc2F)C2CCN(c3cnc4c(-c5cccc6ncccc56)[nH]nc4n3)CC21.
What is the InChIKey of [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is WNAVBINZYDOASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7/c28-21-8-2-1-7-19(21)27(15-29)18-10-12-35(14-20(18)27)23-13-31-25-24(33-34-26(25)32-23)17-5-3-9-22-16(17)6-4-11-30-22/h1-9,11,13,18,20H,10,12,14-15,29H2,(H,32,33,34).
What are the key properties of [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 465.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).