ML347

CAT: 0127-BUP05659-01Size: 2 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP05659-01Size:2 mg

Selected

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

Quick Request Actions

CAS Number

1062368-49-3

Synonyms

LDN 193719

Purity

=95%

Smiles

COc1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12

Chemical Information

ML347

an ALK2 inhibitor; structure in first source

CAS Number	1062368-49-3
PubChem CID	44577753
IUPAC Name	5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
Molecular Formula	C22H16N4O
Molecular Weight	352.4
XLogP	3.8
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	495

SMILES

COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=C5C=CC=NC5=CC=C4)N=C2

InChI

InChI=1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21/h2-14H,1H3

InChIKey

FVRYPYDPKSZGNS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1062368-49-3

CID: 44577753

Formula: C22H16N4O

MW: 352.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.4
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	352.13241115
Monoisotopic Mass	352.13241115
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	495
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