Allitinib

CAT: 0127-BUP08979-06Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08979-06Size:500 mg

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CAS Number

897383-62-9

Synonyms

ALS 1306, AST-1306

Purity

=98%

Smiles

N(C=1C2=C(C=CC(NC(C=C)=O)=C2)N=CN1)C3=CC(Cl)=C(OCC4=CC(F)=CC=C4)C=C3

Chemical Information

Allitinib

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-propenamide is a member of quinazolines.

CAS Number	897383-62-9
PubChem CID	24739943
IUPAC Name	N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide
Molecular Formula	C24H18ClFN4O2
Molecular Weight	448.9
XLogP	5.4
Topological Polar Surface Area	76.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	641

SMILES

C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

InChI

InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)

InChIKey

MVZGYPSXNDCANY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 897383-62-9

CID: 24739943

Formula: C24H18ClFN4O2

MW: 448.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	448.9
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	448.1102317
Monoisotopic Mass	448.1102317
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
T14336-01	Allitinib
HY-13427-01	Allitinib tosylate
A10062-50	Allitinib tosylate50mg
A10062-10	Allitinib tosylate 10mg
A10062-5	Allitinib tosylate 5mg
207119	Allitinib free base
A10062-25	Allitinib tosylate 25mg

Allitinib

Chemical Information

Alternative Products

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