[3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C25H23ClN8O — CID 164850726

IUPAC[3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccc(Cl)c7cnccc67)[nH]nc5n4)CC32)no1
InChIInChI=1S/C25H23ClN8O/c1-13-8-20(33-35-13)25(12-27)17-5-7-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)15-2-3-19(26)16-9-28-6-4-14(15)16/h2-4,6,8-10,17-18H,5,7,11-12,27H2,1H3,(H,30,31,32)
InChIKeyYXVJDSOJJKQODM-UHFFFAOYSA-N
MW486.97 g/mol
LogP3.87
Rot. Bonds4

About [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850726) has the molecular formula C25H23ClN8O and a molecular weight of 486.97 g/mol. Its IUPAC name is [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850726
Molecular FormulaC25H23ClN8O
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name[3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccc(Cl)c7cnccc67)[nH]nc5n4)CC32)no1
InChIInChI=1S/C25H23ClN8O/c1-13-8-20(33-35-13)25(12-27)17-5-7-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)15-2-3-19(26)16-9-28-6-4-14(15)16/h2-4,6,8-10,17-18H,5,7,11-12,27H2,1H3,(H,30,31,32)
InChIKeyYXVJDSOJJKQODM-UHFFFAOYSA-N
XLogP3.87
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-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 [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850726) is [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccc(Cl)c7cnccc67)[nH]nc5n4)CC32)no1.
What is the InChIKey of [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is YXVJDSOJJKQODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O/c1-13-8-20(33-35-13)25(12-27)17-5-7-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)15-2-3-19(26)16-9-28-6-4-14(15)16/h2-4,6,8-10,17-18H,5,7,11-12,27H2,1H3,(H,30,31,32).
What are the key properties of [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 486.97 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(8-chloroisoquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).