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

C23H21Cl2N7 — CID 171343800

IUPAC[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C23H21Cl2N7/c24-16-5-3-4-13(19(16)25)20-21-22(31-30-20)29-18(10-28-21)32-9-7-14-15(11-32)23(14,12-26)17-6-1-2-8-27-17/h1-6,8,10,14-15H,7,9,11-12,26H2,(H,29,30,31)/t14-,15+,23+/m1/s1
InChIKeyZNGLHHGXOQHVRP-USGALAMMSA-N
MW466.38 g/mol
LogP4.07
Rot. Bonds4

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

[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 171343800) has the molecular formula C23H21Cl2N7 and a molecular weight of 466.38 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID171343800
Molecular FormulaC23H21Cl2N7
Molecular Weight466.38 g/mol
Exact Mass465.12
IUPAC Name[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C23H21Cl2N7/c24-16-5-3-4-13(19(16)25)20-21-22(31-30-20)29-18(10-28-21)32-9-7-14-15(11-32)23(14,12-26)17-6-1-2-8-27-17/h1-6,8,10,14-15H,7,9,11-12,26H2,(H,29,30,31)/t14-,15+,23+/m1/s1
InChIKeyZNGLHHGXOQHVRP-USGALAMMSA-N
XLogP4.07
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 171343800) is [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is ZNGLHHGXOQHVRP-USGALAMMSA-N. The full InChI is InChI=1S/C23H21Cl2N7/c24-16-5-3-4-13(19(16)25)20-21-22(31-30-20)29-18(10-28-21)32-9-7-14-15(11-32)23(14,12-26)17-6-1-2-8-27-17/h1-6,8,10,14-15H,7,9,11-12,26H2,(H,29,30,31)/t14-,15+,23+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 466.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 171343800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).