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Chemistry

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Also known as: Egfr-in-76, Schembl22983932, Hy-153268, Cs-0675480

Molecular Formula

C₃₀H₃₀ClFN₆O₂

Molecular Weight

561.0 g/mol

InChI Key

LMOVDLRMIRLIJF-TUVXKDNKSA-N

1 2D Structure

BDTX-1535

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-[4-(3-chloro-2-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

2.1.2 InChI

InChI=1S/C30H30ClFN6O2/c1-37-17-21-16-30(21,18-37)8-7-20-14-26-22(29(34-19-33-26)36-24-5-2-4-23(31)28(24)32)15-25(20)35-27(39)6-3-9-38-10-12-40-13-11-38/h2-6,14-15,19,21H,9-13,16-18H2,1H3,(H,35,39)(H,33,34,36)/b6-3+/t21-,30+/m1/s1

2.1.3 InChI Key

LMOVDLRMIRLIJF-TUVXKDNKSA-N

2.1.4 Canonical SMILES

CN1CC2CC2(C1)C#CC3=CC4=C(C=C3NC(=O)C=CCN5CCOCC5)C(=NC=N4)NC6=C(C(=CC=C6)Cl)F

2.1.5 Isomeric SMILES

CN1C[C@H]2C[C@]2(C1)C#CC3=CC4=C(C=C3NC(=O)/C=C/CN5CCOCC5)C(=NC=N4)NC6=C(C(=CC=C6)Cl)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Egfr-in-76

2. Schembl22983932

3. Hy-153268

4. Cs-0675480

2.3 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₀ClFN₆O₂
Molecular Weight	561.0 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	82.6
Heavy Atom Count	40
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1