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PI3Kδ-IN-15

CAT: 0607-BA8768-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8768-10Size:10 mg
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CAS Number
870281-17-7
Molecular Formula
C21H16FN7O
Molecular Weight
401.40
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CAS Number870281-17-7
PubChem CID118044236
IUPAC Name5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
Molecular FormulaC21H16FN7O
Molecular Weight401.4
XLogP3.2
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity670
SMILES
C[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKey
BVUBLIHUYSRSFE-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CAS: 870281-17-7
CID: 118044236
Formula: C21H16FN7O
MW: 401.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass401.14003632
Monoisotopic Mass401.14003632
Topological Polar Surface Area99.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity670
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

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