3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine

C21H20FN7O — CID 164710778

IUPAC3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)cc2cnccc12
InChIInChI=1S/C21H20FN7O/c1-12(16-9-14(22)8-13-10-23-6-4-15(13)16)25-18-5-7-29-20(26-18)17(11-24-29)19-27-21(2,3)30-28-19/h4-12H,1-3H3,(H,25,26)(H,27,28)/t12-/m1/s1
InChIKeyWYWOHGCGWDZHMY-GFCCVEGCSA-N
MW405.44 g/mol
LogP3.61
Rot. Bonds4

About 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine

3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 164710778) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID164710778
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)cc2cnccc12
InChIInChI=1S/C21H20FN7O/c1-12(16-9-14(22)8-13-10-23-6-4-15(13)16)25-18-5-7-29-20(26-18)17(11-24-29)19-27-21(2,3)30-28-19/h4-12H,1-3H3,(H,25,26)(H,27,28)/t12-/m1/s1
InChIKeyWYWOHGCGWDZHMY-GFCCVEGCSA-N
XLogP3.61
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 164710778) is 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine is C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)cc2cnccc12.
What is the InChIKey of 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is WYWOHGCGWDZHMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-12(16-9-14(22)8-13-10-23-6-4-15(13)16)25-18-5-7-29-20(26-18)17(11-24-29)19-27-21(2,3)30-28-19/h4-12H,1-3H3,(H,25,26)(H,27,28)/t12-/m1/s1.
What are the key properties of 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 405.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 164710778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).