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PD-166285-d4

CAT: 0926-WZB81459-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WZB81459-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246814-59-4
Smiles
CCN (CC) CCOC1=CC=C (C=C1) NC2=NC=C3C=C (C (=O) N (C3=N2) C) C4=C (C=CC=C4Cl) Cl
Molecular Formula
C26H27Cl2N5O2
Molecular Weight
516.5 g/mol
Controlled
No

Chemical Information

CID 71751474
CAS Number1246814-59-4
PubChem CID71751474
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-[4-[1,1,2,2-tetradeuterio-2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
Molecular FormulaC26H27Cl2N5O2
Molecular Weight516.5
XLogP5.6
Topological Polar Surface Area70.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity719
SMILES
[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl)N(CC)CC
InChI
InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)/i13D2,14D2
InChIKey
IFPPYSWJNWHOLQ-RYIWKTDQSA-N
Chemical Structure
2D Structure
2D structure of CID 71751474
CAS: 1246814-59-4
CID: 71751474
Formula: C26H27Cl2N5O2
MW: 516.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.5
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass515.1792875
Monoisotopic Mass515.1792875
Topological Polar Surface Area70.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity719
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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