Idelalisib

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CAS Number

870281-82-6

Synonyms

(S) -2- (1- ((7H-purin-6-yl) amino) propyl) -5-fluoro-3-phenylquinazolin-4 (3H) -one; 5-Fluoro-3-phenyl-2-[ (1S) -1- (1H-purin-6-ylamino) propyl]-4 (3H) -quinazolinone; CAL 101; Delalisib; GS 1101; Idelalisib; N6-[ (S) -1- (5-Fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl) propyl]adenine; Zydelig

Molecular Formula

C22H18FN7O

Molecular Weight

415.43

API Name

Idelalisib

Chemical Information

Idelalisib

Idelalisib is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an apoptosis inducer. It is a member of purines, an aromatic amine, an organofluorine compound, a member of quinazolines and a secondary amino compound.

CAS Number	870281-82-6
PubChem CID	11625818
IUPAC Name	5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
Molecular Formula	C22H18FN7O
Molecular Weight	415.4
XLogP	3.7
Topological Polar Surface Area	99.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	685

SMILES

CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1

InChIKey

IFSDAJWBUCMOAH-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 870281-82-6

CID: 11625818

Formula: C22H18FN7O

MW: 415.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	415.4
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	415.15568639
Monoisotopic Mass	415.15568639
Topological Polar Surface Area	99.2 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	685
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
BUP15552-01	Idelalisib
HY-13026S	Idelalisib-d5
TRC-I170085-50MG	(R)-Idelalisib
446292-01	Desfluoro Idelalisib
WVB70254-01	Idelalisib d5
CS-O-43241	Desmethyl Idelalisib
463979-01	(R) -Idelalisib
GTR19156898-01	Idelalisib (b)
HY-13026R-01	Idelalisib (Standard)
S2226-1g	Idelalisib (CAL-101)

Idelalisib

Chemical Information

Alternative Products

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