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ALK2-IN-1 5mg

CAT: 0628-A22183-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A22183-5Size:5 mg
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CAS Number
2141955-96-4

Chemical Information

Fidrisertib
CAS Number2141955-96-4
PubChem CID132026427
IUPAC Name[(3R)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
Molecular FormulaC31H42N6O4
Molecular Weight562.7
XLogP2.7
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity862
SMILES
CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)O[C@@H]6CCOC6
InChI
InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1
InChIKey
SWVYYNLRVIYURK-AREMUKBSSA-N
Chemical Structure
2D Structure
2D structure of Fidrisertib
CAS: 2141955-96-4
CID: 132026427
Formula: C31H42N6O4
MW: 562.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.7
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass562.32675384
Monoisotopic Mass562.32675384
Topological Polar Surface Area84.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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