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KT-474

CAT: 0926-BK184142-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BK184142-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2432994-31-3
Synonyms
N-[3- (Difluoromethyl) -1-[trans-4-[[4-[[3-[1- (2,6-dioxo-3-piperidinyl) -2,3-dihydro-3-methyl-2-oxo-1H-benzimidazol-4-yl]-2-propyn-1-yl ]oxy]-1-piperidinyl]methyl]cyclohexyl]-1H-pyrazol-4-yl]-5- (1R,4R) -2-oxa-5-azabicyclo[2.2.1]hept-5-ylpyrazolo[1,5-a]pyrimid
Smiles
O=C1N (C=2C (=C (C#CCOC3CCN (C[C@H]4CC[C@@H] (CC4) N5C=C (NC (=O) C6=C7N (N=C6) C=CC (=N7) N8[C@@]9 (C[C@] (C8) (OC9) [H]) [H]) C (C (F) F) =N5) CC3) C=CC2) N1C) C%10C (=O) NC (=O) CC%10
Molecular Formula
C44H49F2N11O6
Molecular Weight
865.93 g/mol
Controlled
No

Chemical Information

PROTAC IRAK4 degrader-7

See also: KT-474 (annotation moved to).

CAS Number2432994-31-3
PubChem CID146599824
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC44H49F2N11O6
Molecular Weight865.9
XLogP2.5
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count63
Formal Charge0
Complexity1790
SMILES
CN1C2=C(C=CC=C2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)N6C=C(C(=N6)C(F)F)NC(=O)C7=C8N=C(C=CN8N=C7)N9C[C@H]1C[C@@H]9CO1
InChI
InChI=1S/C44H49F2N11O6/c1-52-39-27(4-2-6-34(39)57(44(52)61)35-11-12-37(58)50-43(35)60)5-3-19-62-30-13-16-53(17-14-30)22-26-7-9-28(10-8-26)56-24-33(38(51-56)40(45)46)48-42(59)32-21-47-55-18-15-36(49-41(32)55)54-23-31-20-29(54)25-63-31/h2,4,6,15,18,21,24,26,28-31,35,40H,7-14,16-17,19-20,22-23,25H2,1H3,(H,48,59)(H,50,58,60)/t26?,28?,29-,31-,35?/m1/s1
InChIKey
NQGKNAVUMAHSQN-PKIOHZLWSA-N
Chemical Structure
2D Structure
2D structure of PROTAC IRAK4 degrader-7
CAS: 2432994-31-3
CID: 146599824
Formula: C44H49F2N11O6
MW: 865.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight865.9
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass865.38353465
Monoisotopic Mass865.38353465
Topological Polar Surface Area172 Ų
Heavy Atom Count63
Formal Charge0
Complexity1790
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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