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Leniolisib

CAT: 0127-BUP04192-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04192-05Size:50 mg
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CAS Number
1354690-24-6
Synonyms
CDZ173
Purity
=98%
Smiles
CCC(=O)N1CC[C@@H](C1)Nc1ncnc2CCN(Cc12)c1cnc(OC)c(c1)C(F)(F)F

Chemical Information

Leniolisib

Leniolisib is a pyridopyrimidine that is 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine substituted by [(3S)-1-propanoylpyrrolidin-3-yl]amino and 6-methoxy-5-(trifluoromethyl)pyridin-3-yl groups at positions 4 and 6, respectively. It has a role as an EC 2.7.1.153 (phosphatidylinositol-4,5-bisphosphate 3-kinase) inhibitor and an immunomodulator. It is a tertiary carboxamide, a member of pyridines, an aromatic ether, an organofluorine compound, a member of pyrrolidines, a pyridopyrimidine and a secondary amino compound.

CAS Number1354690-24-6
PubChem CID57495353
IUPAC Name1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
Molecular FormulaC21H25F3N6O2
Molecular Weight450.5
XLogP2.5
Topological Polar Surface Area83.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity654
SMILES
CCC(=O)N1CC[C@@H](C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F
InChI
InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
InChIKey
MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Leniolisib
CAS: 1354690-24-6
CID: 57495353
Formula: C21H25F3N6O2
MW: 450.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass450.19910855
Monoisotopic Mass450.19910855
Topological Polar Surface Area83.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity654
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS132799Leniolisib
T5166L-01Leniolisib phosphate
HY-17635A-01Leniolisib (phosphate)
HY-17635S-01Leniolisib-d5
CS-EO-03260-10MGN-nitroso Leniolisib
MBS3841777-01leniolisib (CDZ 173)
206508Leniolisib free base

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