JAK-IN-30

CAT: 0607-BA4937-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4937-10Size:10 mg

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

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CAS Number

2891469-99-9

Molecular Formula

C19H26N8S

Molecular Weight

398.53

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

JAK Inhibitor 31

CAS Number	2891469-99-9
PubChem CID	166462621
IUPAC Name	2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
Molecular Formula	C19H26N8S
Molecular Weight	398.5
XLogP	1.9
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	580

SMILES

CC1=NSC(=C1)NC2=NC=C(C(=N2)N3CC(C3)(CC#N)N4CCN(CC4)C)C

InChI

InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)

InChIKey

VGBYAYCYPVFDTM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2891469-99-9

CID: 166462621

Formula: C19H26N8S

MW: 398.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	398.5
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	398.20011404
Monoisotopic Mass	398.20011404
Topological Polar Surface Area	112 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	580
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