Lunresertib

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C18H22N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h6-8,23H,5,19H2,1-4H3,(H2,20,24)/t8-/m1/s1

2.1.3 InChI Key

FGSLKGDMSYOTPS-MRVPVSSYSA-N

2.1.4 Canonical SMILES

CC1CC=C(C(=C1N2C(=C(C3=C2N=C(C(=C3)C)C)C(=O)N)N)C)O

2.1.5 Isomeric SMILES

C[C@@H]1CC=C(C(=C1N2C(=C(C3=C2N=C(C(=C3)C)C)C(=O)N)N)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl23903606

2. Gtpl12072

3. (s)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-pyrrolo[2,3-b]pyridine-3-carboxamide

2.3 Create Date

2022-10-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₄O₂
Molecular Weight	326.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	107
Heavy Atom Count	24
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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