PF-5274857 2mg

CAT: 0628-A12775-2Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0628-A12775-2Size:2 mg

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CAS Number

1373615-35-0

Chemical Information

1-(4-(5'-Chloro-3,5-dimethyl-2,4'-bipyridin-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one

a potent and selective Smoothened antagonist that penetrates the blood-brain barrier; structure in first source

CAS Number	1373615-35-0
PubChem CID	56956240
IUPAC Name	1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
Molecular Formula	C20H25ClN4O3S
Molecular Weight	437.0
XLogP	1.8
Topological Polar Surface Area	91.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	663

SMILES

CC1=CC(=C(N=C1)C2=CC(=NC=C2Cl)N3CCN(CC3)C(=O)CCS(=O)(=O)C)C

InChI

InChI=1S/C20H25ClN4O3S/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28/h10-13H,4-9H2,1-3H3

InChIKey

BBVNTTZIOTWDSV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1373615-35-0

CID: 56956240

Formula: C20H25ClN4O3S

MW: 437.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	437.0
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	436.1335895
Monoisotopic Mass	436.1335895
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	663
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