[7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C26H26N8O — CID 164850870

IUPAC[7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1ccc2c(-c3[nH]nc4nc(N5CCC6C(C5)C6(CN)c5cc(C)on5)cnc34)cccc2n1
InChIInChI=1S/C26H26N8O/c1-14-6-7-16-17(4-3-5-20(16)29-14)23-24-25(32-31-23)30-22(11-28-24)34-9-8-18-19(12-34)26(18,13-27)21-10-15(2)35-33-21/h3-7,10-11,18-19H,8-9,12-13,27H2,1-2H3,(H,30,31,32)
InChIKeyMIWTXVGYEOYZLI-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.53
Rot. Bonds4

About [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850870) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850870
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name[7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1ccc2c(-c3[nH]nc4nc(N5CCC6C(C5)C6(CN)c5cc(C)on5)cnc34)cccc2n1
InChIInChI=1S/C26H26N8O/c1-14-6-7-16-17(4-3-5-20(16)29-14)23-24-25(32-31-23)30-22(11-28-24)34-9-8-18-19(12-34)26(18,13-27)21-10-15(2)35-33-21/h3-7,10-11,18-19H,8-9,12-13,27H2,1-2H3,(H,30,31,32)
InChIKeyMIWTXVGYEOYZLI-UHFFFAOYSA-N
XLogP3.53
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850870) is [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-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-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1ccc2c(-c3[nH]nc4nc(N5CCC6C(C5)C6(CN)c5cc(C)on5)cnc34)cccc2n1.
What is the InChIKey of [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is MIWTXVGYEOYZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-14-6-7-16-17(4-3-5-20(16)29-14)23-24-25(32-31-23)30-22(11-28-24)34-9-8-18-19(12-34)26(18,13-27)21-10-15(2)35-33-21/h3-7,10-11,18-19H,8-9,12-13,27H2,1-2H3,(H,30,31,32).
What are the key properties of [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 466.55 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).