PDE12-IN-1

CAT: 0607-BA8194-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8194-1Size:1 mg

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

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CAS Number

2259620-80-7

Form

A solid

Molecular Formula

C31H27BrFN5O3

Molecular Weight

616.48

Shipping Conditions

Blue ice

Storage Conditions

4°C, desiccated and protect from light.

Chemical Information

Pde12-IN-1

CAS Number	2259620-80-7
PubChem CID	146047124
IUPAC Name	3-[5-bromo-6-[(2R,3R)-2-(4-fluorophenyl)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1-ethylindole-6-carbonitrile
Molecular Formula	C31H27BrFN5O3
Molecular Weight	616.5
XLogP	4
Topological Polar Surface Area	96.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	41
Formal Charge	0
Complexity	990

SMILES

CCN1C=C(C2=C1C=C(C=C2)C#N)C3=NC4=C(N3C)C=C(C(=C4)Br)C(=O)N5CCO[C@@H]([C@H]5CO)C6=CC=C(C=C6)F

InChI

InChI=1S/C31H27BrFN5O3/c1-3-37-16-23(21-9-4-18(15-34)12-26(21)37)30-35-25-14-24(32)22(13-27(25)36(30)2)31(40)38-10-11-41-29(28(38)17-39)19-5-7-20(33)8-6-19/h4-9,12-14,16,28-29,39H,3,10-11,17H2,1-2H3/t28-,29-/m1/s1

InChIKey

YWMAQKQMUXYMAZ-FQLXRVMXSA-N

Chemical Structure

2D Structure

CAS: 2259620-80-7

CID: 146047124

Formula: C31H27BrFN5O3

MW: 616.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	616.5
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	615.12813
Monoisotopic Mass	615.12813
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	990
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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