1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-[5-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine

2.1.2 InChI

InChI=1S/C29H34N8O3/c1-19-9-34-37-17-23(40-18-24-11-30-5-6-39-24)8-25(29(19)37)26-12-32-27(13-31-26)35-15-21-7-22(16-35)36(21)14-20-3-4-28(38-2)33-10-20/h3-4,8-10,12-13,17,21-22,24,30H,5-7,11,14-16,18H2,1-2H3/t21?,22?,24-/m0/s1

2.1.3 InChI Key

MFOVQWYFURMVKU-IWAAJCSBSA-N

2.1.4 Canonical SMILES

CC1=C2C(=CC(=CN2N=C1)OCC3CNCCO3)C4=CN=C(C=N4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC

2.1.5 Isomeric SMILES

CC1=C2C(=CC(=CN2N=C1)OC[C@@H]3CNCCO3)C4=CN=C(C=N4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Loxo 292

2. Ex-a2636

2.3 Create Date

2018-11-12

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₄N₈O₃
Molecular Weight	542.6 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	542.27538698 g/mol
Monoisotopic Mass	542.27538698 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	829
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

LOXO 292

LOXO 292

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