(S)-2-[1-(Boc-amino)propyl]-5-fluoro-3-phenylquinazolin-4(3H)-one - CAS 870281-85-9

Name: (S)-2-[1-(Boc-amino)propyl]-5-fluoro-3-phenylquinazolin-4(3H)-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB038182
Product Name:	(S)-2-[1-(Boc-amino)propyl]-5-fluoro-3-phenylquinazolin-4(3H)-one
CAS:	870281-85-9
Synonyms:	N-[(1S)-1-(5-fluoro-4-oxo-3-phenyl-2-quinazolinyl)propyl]carbamic acid tert-butyl ester; tert-butyl N-[(1S)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate

Technical Data

IUPAC Name:	tert-butyl N-[(1S)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
Description:	(S)-2-[1-(Boc-amino)propyl]-5-fluoro-3-phenylquinazolin-4(3H)-one (CAS# 870281-85-9) is a reagent used in the discovery of a phosphoinositide 3-kinase (PI3K) b/d inhibitor for treatment of phosphatase and tensin homolog (PTEN) deficient tumors.
Molecular Weight:	397.44
Molecular Formula:	C22H24FN3O3
Canonical SMILES:	CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI:	InChI=1S/C22H24FN3O3/c1-5-16(25-21(28)29-22(2,3)4)19-24-17-13-9-12-15(23)18(17)20(27)26(19)14-10-7-6-8-11-14/h6-13,16H,5H2,1-4H3,(H,25,28)/t16-/m0/s1
InChI Key:	QFOZQYXYXFTQNB-INIZCTEOSA-N
Appearance:	Powder
MDL:	MFCD28134524
LogP:	4.89150

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
RU-2675237-C1	COMPOUND (6-{[(1S)-1(5-FLUORO-4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YL)PROPYL]AMINO}-9H-PURIN-9-YL)METHYL ACETATE AS INHIBITOR OF P110Î´- DELTA ISOFORM OF PHOSPHOINOSITIDE-3-KINASE (PI3K), METHODS FOR ITS PRODUCTION (OPTIONS) AND APPLICATIONS	20180615
WO-2017191608-A1	Novel process for preparation of idelalisib	20160505
WO-2017130221-A1	Improved process for the preparation of idelalisib	20160129
WO-2017009333-A1	Method for purifying idelalisib	20150713
AU-2016279661-A1	Heteroaryl derivative or pharmaceutically acceptable salt thereof, preparation method therefor, and pharmaceutical composition for preventing or treating diseases associated with PI3 kinases, containing same as active ingredient	20150618

Complexity:	640
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	397.18016980
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	397.18016980
Rotatable Bond Count:	6
Topological Polar Surface Area:	71 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2