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Chemistry

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Also known as: Deulorlatinib, Tgrx326, Tgrx-326, Gtpl13488, Compound of formula a [us20220024908a1]

Molecular Formula

C₂₁H₁₉FN₆O₂

Molecular Weight

409.4 g/mol

InChI Key

IIXWYSCJSQVBQM-LMUHODJSSA-N

1 2D Structure

Deulorlatinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(trideuteriomethyl)-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

2.1.2 InChI

InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1/i3D3

2.1.3 InChI Key

IIXWYSCJSQVBQM-LMUHODJSSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Deulorlatinib

2. Tgrx326

3. Tgrx-326

4. Gtpl13488

5. Compound Of Formula A [us20220024908a1]

2.3 Create Date

2022-04-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₉FN₆O₂
Molecular Weight	409.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	110
Heavy Atom Count	30
Formal Charge	0
Complexity	700
Isotope Atom Count	3
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