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

C24H22Cl2N6 — CID 171358483

IUPAC[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C24H22Cl2N6/c25-18-8-4-7-15(20(18)26)21-22-23(31-30-21)29-19(11-28-22)32-10-9-16-17(12-32)24(16,13-27)14-5-2-1-3-6-14/h1-8,11,16-17H,9-10,12-13,27H2,(H,29,30,31)/t16-,17+,24+/m1/s1
InChIKeyWUANGOCWSCYKOJ-KCYKTTMJSA-N
MW465.39 g/mol
LogP4.68
Rot. Bonds4

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

[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 171358483) has the molecular formula C24H22Cl2N6 and a molecular weight of 465.39 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID171358483
Molecular FormulaC24H22Cl2N6
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C24H22Cl2N6/c25-18-8-4-7-15(20(18)26)21-22-23(31-30-21)29-19(11-28-22)32-10-9-16-17(12-32)24(16,13-27)14-5-2-1-3-6-14/h1-8,11,16-17H,9-10,12-13,27H2,(H,29,30,31)/t16-,17+,24+/m1/s1
InChIKeyWUANGOCWSCYKOJ-KCYKTTMJSA-N
XLogP4.68
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 171358483) is [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is WUANGOCWSCYKOJ-KCYKTTMJSA-N. The full InChI is InChI=1S/C24H22Cl2N6/c25-18-8-4-7-15(20(18)26)21-22-23(31-30-21)29-19(11-28-22)32-10-9-16-17(12-32)24(16,13-27)14-5-2-1-3-6-14/h1-8,11,16-17H,9-10,12-13,27H2,(H,29,30,31)/t16-,17+,24+/m1/s1.
What are the key properties of [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 465.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 171358483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).