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870281-82-6

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Basic Information

Molecular Structure:
CAS No.:	870281-82-6
Name:	CAL-101
Article Data:	6

Formula:	C22H18FN7O
Molecular Weight:	415.43
Synonyms:	GS-1101;CAL-101;4(3H)?-?Quinazolinone,5-?fluoro-?3-?phenyl-?2-?[(1S)?-?1-?(9H-?purin-?6-?ylamino)?propyl]?-;Zydelig;
Density:	1.47
Melting Point:	250-252oC
Boiling Point:	733.4±70.0 °C(Predicted)
PSA:	101.38000
LogP:	3.82730

Synthetic route

: C27H28FN7O4

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
With iodine; 1,1,1,3,3,3-hexamethyl-disilazane In dichloromethane at 30℃; for 6h; Solvent; Temperature;	88%

: 2-{[(2S)-2-amino(7H-purin)butanoyl]amino}-6-fluoro-N-phenylbenzamide

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
With 1,1,1,3,3,3-hexamethyl-disilazane; zinc(II) chloride In acetonitrile for 4h; Reagent/catalyst; Solvent; Reflux;	60%

: 62-53-3
aniline

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 5 steps 1.1: thionyl chloride / N,N-dimethyl-formamide / 3 h / 85 °C 2.1: thionyl chloride / N,N-dimethyl-formamide / 3 h / 85 °C 2.2: 20.5 h / 5 - 30 °C 3.1: acetic acid; zinc / 20.5 h / 15 - 20 °C 4.1: hydrogenchloride / water; tetrahydrofuran / 2.25 h / 10 - 30 °C 5.1: triethylamine / tert-butyl alcohol / 24 h / 30 - 85 °C View Scheme
Multi-step reaction with 6 steps 1.1: thionyl chloride / N,N-dimethyl-formamide / 3 h / 85 °C 2.1: thionyl chloride / N,N-dimethyl-formamide / 3 h / 85 °C 2.2: 20.5 h / 5 - 30 °C 3.1: acetic acid; zinc / 20.5 h / 15 - 20 °C 4.1: hydrogenchloride / water; tetrahydrofuran / 2.25 h / 10 - 30 °C 5.1: triethylamine / tert-butyl alcohol / 24 h / 30 - 80 °C 6.1: palladium 10% on activated carbon; hydrogen; sodium acetate / ethanol / 16 h / 30 °C View Scheme
Multi-step reaction with 6 steps 1.1: Chloro-oxo-acetic acid / dichloromethane; N,N-dimethyl-formamide / 3 h / 20 °C 1.2: 1.5 h / 0 - 20 °C 2.1: zinc; ammonium formate / dichloromethane; water; methanol / 20 °C 3.1: benzotriazol-1-ol; 1,1'-carbonyldiimidazole / toluene / 8 - 15 °C 4.1: trifluoroacetic acid / dichloromethane / 3 h 5.1: N-ethyl-N,N-diisopropylamine; zinc(II) chloride / acetonitrile / 80 - 100 °C 6.1: zinc(II) chloride; 1,1,1,3,3,3-hexamethyl-disilazane / acetonitrile / 4 h / Reflux View Scheme

: 21802-46-0
9-(triphenylmethyl)adenine

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 4 steps 1: dmap / tetrahydrofuran / 17 h / 25 - 50 °C 2: methanol; potassium carbonate / 6 h / 50 °C 3: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 21 h / 25 - 45 °C 4: trifluoroacetic acid / dichloromethane / 2.25 h / 0 - 25 °C View Scheme

: 66224-66-6, 66224-67-7, 66224-68-8, 66224-69-9, 134434-48-3, 134434-49-4, 134454-76-5, 134461-75-9
adenine

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 5 steps 1: pyridine / N,N-dimethyl-formamide / 16 h / 25 °C / Inert atmosphere 2: dmap / tetrahydrofuran / 17 h / 25 - 50 °C 3: methanol; potassium carbonate / 6 h / 50 °C 4: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 21 h / 25 - 45 °C 5: trifluoroacetic acid / dichloromethane / 2.25 h / 0 - 25 °C View Scheme

: 1229622-81-4
di-tert-butyl (9-trityl-9H-purin-6-yl)-di-carbamate

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 3 steps 1: methanol; potassium carbonate / 6 h / 50 °C 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 21 h / 25 - 45 °C 3: trifluoroacetic acid / dichloromethane / 2.25 h / 0 - 25 °C View Scheme

: 1229622-72-3
tert-butyl (9-trityl-9H-purin-6-yl)carbamate

: (R)-5-fluoro-2-(1-hydroxypropyl)-3-phenylquinazolin-4(3H)-one

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 2 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 21 h / 25 - 45 °C 2: trifluoroacetic acid / dichloromethane / 2.25 h / 0 - 25 °C View Scheme

: (R)-2-(2-acetoxybutanamido)-6-fluorobenzoic acid

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 4 steps 1: phosphorus trichloride / acetonitrile / 8.17 h / 25 - 50 °C 2: potassium carbonate / methanol / 1 h / 25 °C 3: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 21 h / 25 - 45 °C 4: trifluoroacetic acid / dichloromethane / 2.25 h / 0 - 25 °C View Scheme

: (R)-1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propyl acetate

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate / methanol / 1 h / 25 °C 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 21 h / 25 - 45 °C 3: trifluoroacetic acid / dichloromethane / 2.25 h / 0 - 25 °C View Scheme

: (S)-tert-butyl(1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propyl)(9-trityl-9H-purin-6-yl)carbamate

: 870281-82-6
5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-3,4-dihydroquinazolin-4-one

Conditions	Yield
With trifluoroacetic acid In dichloromethane at 0 - 25℃; for 2.25h;	525 mg

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