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Cis-Pralsetinib 50mg

CAT: 0628-A21586-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21586-50Size:50 mg
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CAS Number
2097132-93-7

Chemical Information

Pralsetinib

See also: Pralsetinib (annotation moved to).

CAS Number2097132-93-7
PubChem CID129073603
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
Molecular FormulaC27H32FN9O2
Molecular Weight533.6
XLogP3.1
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity816
SMILES
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC
InChI
InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1
InChIKey
GBLBJPZSROAGMF-SIYOEGHHSA-N
Chemical Structure
2D Structure
2D structure of Pralsetinib
CAS: 2097132-93-7
CID: 129073603
Formula: C27H32FN9O2
MW: 533.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight533.6
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass533.26629946
Monoisotopic Mass533.26629946
Topological Polar Surface Area136 Ų
Heavy Atom Count39
Formal Charge0
Complexity816
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