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Also known as: Zidesamtinib [inn], Mx5kqv5xhc, Nvl520, Schembl24007115, Gtpl12392, Nvl-520

Molecular Formula

C₂₂H₂₂FN₇O

Molecular Weight

419.5 g/mol

InChI Key

DTWUUAFTYSMNQX-GFCCVEGCSA-N

FDA UNII

MX5KQV5XHC

1 2D Structure

Zidesamtinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

2.1.2 InChI

InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1

2.1.3 InChI Key

DTWUUAFTYSMNQX-GFCCVEGCSA-N

2.1.4 Canonical SMILES

CCN1C2=C(CC3=NN(N=C3C4=C(C=C(C=C4)F)C(OC5=C(N=CC2=C5)N)C)C)C=N1

2.1.5 Isomeric SMILES

CCN1C2=C(CC3=NN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C=N1

2.2 Other Identifiers

2.2.1 UNII

MX5KQV5XHC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zidesamtinib [inn]

2. Mx5kqv5xhc

3. Nvl520

4. Schembl24007115

5. Gtpl12392

6. Nvl-520

7. Example 5 [us383715659]

8. 2739829-00-4

2.4 Create Date

2023-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂FN₇O
Molecular Weight	419.5 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.7
Heavy Atom Count	31
Formal Charge	0
Complexity	629
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