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DB0662

CAT: 0931-T86164-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86164-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2769753-51-5
Target
Others
Related Pathways
Others
Bioactivity
DB0662 is a compound designed for kinase-targeted protein degradation, useful in researching diseases driven by abnormal kinase activity and identifying both degradable and optimal kinases [1].
Smiles
O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2OCCCN4CCN(CC4)C5=CC=C(NC=6N=C7C(=CN6)CN(C(=O)N7C)C8=CC(NC(=O)C9=CC(C(F)(F)F)=CC=C9)=CC=C8C)C=N5
Molecular Formula
C47H44F3N11O7
Molecular Weight
931.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-[7-[[6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CAS Number2769753-51-5
PubChem CID165412591
IUPAC NameN-[3-[7-[[6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC47H44F3N11O7
Molecular Weight931.9
XLogP4.4
Topological Polar Surface Area203
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1870
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CN=C(C=C5)N6CCN(CC6)CCCOC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C47H44F3N11O7/c1-27-10-11-31(53-41(63)28-6-3-7-30(22-28)47(48,49)50)23-35(27)60-26-29-24-52-45(56-40(29)57(2)46(60)67)54-32-12-14-37(51-25-32)59-19-17-58(18-20-59)16-5-21-68-36-9-4-8-33-39(36)44(66)61(43(33)65)34-13-15-38(62)55-42(34)64/h3-4,6-12,14,22-25,34H,5,13,15-21,26H2,1-2H3,(H,53,63)(H,52,54,56)(H,55,62,64)
InChIKey
PAYXBIAZSMSRHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[7-[[6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CAS: 2769753-51-5
CID: 165412591
Formula: C47H44F3N11O7
MW: 931.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight931.9
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass931.33772727
Monoisotopic Mass931.33772727
Topological Polar Surface Area203 Ų
Heavy Atom Count68
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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