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

C21H19Cl2N7O — CID 164850717

IUPAC[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNCC1(c2ccon2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)CC21
InChIInChI=1S/C21H19Cl2N7O/c22-14-3-1-2-11(17(14)23)18-19-20(28-27-18)26-16(8-25-19)30-6-4-12-13(9-30)21(12,10-24)15-5-7-31-29-15/h1-3,5,7-8,12-13H,4,6,9-10,24H2,(H,26,27,28)
InChIKeyGEYRJBWMDDWAIE-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.67
Rot. Bonds4

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

[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850717) has the molecular formula C21H19Cl2N7O and a molecular weight of 456.34 g/mol. Its IUPAC name is [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850717
Molecular FormulaC21H19Cl2N7O
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNCC1(c2ccon2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)CC21
InChIInChI=1S/C21H19Cl2N7O/c22-14-3-1-2-11(17(14)23)18-19-20(28-27-18)26-16(8-25-19)30-6-4-12-13(9-30)21(12,10-24)15-5-7-31-29-15/h1-3,5,7-8,12-13H,4,6,9-10,24H2,(H,26,27,28)
InChIKeyGEYRJBWMDDWAIE-UHFFFAOYSA-N
XLogP3.67
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(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-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850717) is [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NCC1(c2ccon2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)CC21.
What is the InChIKey of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is GEYRJBWMDDWAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O/c22-14-3-1-2-11(17(14)23)18-19-20(28-27-18)26-16(8-25-19)30-6-4-12-13(9-30)21(12,10-24)15-5-7-31-29-15/h1-3,5,7-8,12-13H,4,6,9-10,24H2,(H,26,27,28).
What are the key properties of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 456.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).