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KRAS G12C-IN-72

CAT: 0013-GTR19276940-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19276940-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KRAS G12C-IN-72 (Example 571) is an inhibitor of the KRAS G12C protein. It can act as a target protein ligand in the synthesis of PROTAC compounds, such as KRAS degrader-1, and is applicable in cancer research.
CAS Number
2326523-41-3
Smiles
O (C[C@@H]1CCCN1) C2=NC (=C3C (CN (CC3) C=4C5=C (C=CC4) C=CC=C5Cl) =N2) N6C[C@H] (CC#N) N (C (C (=C) F) =O) CC6
Molecular Formula
C31H33ClFN7O2
Molecular Weight
590.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CAS Number2326523-41-3
PubChem CID138611140
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Molecular FormulaC31H33ClFN7O2
Molecular Weight590.1
XLogP4.6
Topological Polar Surface Area97.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1030
SMILES
C=C(C(=O)N1CCN(C[C@@H]1CC#N)C2=NC(=NC3=C2CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)OC[C@@H]6CCCN6)F
InChI
InChI=1S/C31H33ClFN7O2/c1-20(33)30(41)40-16-15-39(17-23(40)10-12-34)29-24-11-14-38(27-9-3-6-21-5-2-8-25(32)28(21)27)18-26(24)36-31(37-29)42-19-22-7-4-13-35-22/h2-3,5-6,8-9,22-23,35H,1,4,7,10-11,13-19H2/t22-,23-/m0/s1
InChIKey
WEUXESQFQJPHEL-GOTSBHOMSA-N
Chemical Structure
2D Structure
2D structure of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CAS: 2326523-41-3
CID: 138611140
Formula: C31H33ClFN7O2
MW: 590.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.1
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass589.2368292
Monoisotopic Mass589.2368292
Topological Polar Surface Area97.6 Ų
Heavy Atom Count42
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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