Ifidancitinib

CAT: 0127-BUP21751Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21751Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1236667-40-5

Synonyms

ATI-50002 , ATI50002 , ATI502 , ATI 50002 , ATI-502

MDL Number

MFCD34578236

Purity

=98%

Smiles

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F

Chemical Information

Ifidancitinib

Ifidancitinib is under investigation in clinical trial NCT03585296 (A Study of ATI-502 Topical Solution for the Treatment of Atopic Dermatitis).

CAS Number	1236667-40-5
PubChem CID	46851625
IUPAC Name	5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
Molecular Formula	C20H18FN5O3
Molecular Weight	395.4
XLogP	4
Topological Polar Surface Area	97.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	584

SMILES

CC1=CC(=CC(=C1F)OC)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(=O)N4)C

InChI

InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)

InChIKey

OYFMQDVLFYKOPZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1236667-40-5

CID: 46851625

Formula: C20H18FN5O3

MW: 395.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	395.4
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	395.13936762
Monoisotopic Mass	395.13936762
Topological Polar Surface Area	97.4 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	584
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

Catalog	Name
M35053-01	Ifidancitinib