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CHEMISTRY
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Chemistry

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Also known as: Risvodetinib [inn], 2qg2b2xw2i, Schembl18183821, Gtpl12383, Bdbm481128, Us10906896, cpd 809

Molecular Formula

C₃₃H₃₄N₈O₂

Molecular Weight

574.7 g/mol

InChI Key

ADGOPPKEIZXKAZ-UHFFFAOYSA-N

FDA UNII

2QG2B2XW2I

1 2D Structure

Risvodetinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

2.1.2 InChI

InChI=1S/C33H34N8O2/c1-22-4-9-28(37-32(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)31-23(2)18-36-43-31/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39)

2.1.3 InChI Key

ADGOPPKEIZXKAZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CC(=CN=C5)C6=C(C=NO6)C

2.2 Other Identifiers

2.2.1 UNII

2QG2B2XW2I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Risvodetinib [inn]

2. 2qg2b2xw2i

3. Schembl18183821

4. Gtpl12383

5. Bdbm481128

6. Us10906896, Cpd 809

7. Hy-148794

8. Cs-0641136

9. Compound 809 [us20200046699a1]

10. 2031185-00-7

11. N-[4-methyl-3-({4-[5-(4-methyl-1,2-oxazol-5-yl)pyridin-3-yl]pyrimidin- 2-yl}amino)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₄N₈O₂
Molecular Weight	574.7 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	43
Formal Charge	0
Complexity	879
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1