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CHEMISTRY
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Chemistry

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Also known as: Rly-4008, 2549174-42-5, Lirafugratinib, Lirafugratinib [usan], Unii-7hy6imh87s, 7hy6imh87s

Molecular Formula

C₂₈H₂₄FN₇O₂

Molecular Weight

509.5 g/mol

InChI Key

XOQVZSSDIQQUGO-UHFFFAOYSA-N

1 2D Structure

RLY-4008

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

2.1.2 InChI

InChI=1S/C28H24FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-14H,1H2,2-4H3,(H,35,37)(H2,30,32,33)

2.1.3 InChI Key

XOQVZSSDIQQUGO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC(=NC=C1)OC2=C(C=C(C=C2)C3=C(N(C4=NC=NC(=C34)N)C)C5=CC=C(C=C5)NC(=O)C(=C)C)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Rly-4008

2. 2549174-42-5

3. Lirafugratinib

4. Lirafugratinib [usan]

5. Unii-7hy6imh87s

6. 7hy6imh87s

7. Schembl22676186

8. Rly4008

9. Ex-a6478

10. Nsc842116

11. Who 12482

12. Nsc-842116

13. Hy-147250

14. Cs-0542062

15. 2-propenamide, N-(4-(4-amino-5-(3-fluoro-4-((4-methyl-2-pyrimidinyl)oxy)phenyl)-7-methyl-7h-pyrrolo(2,3-d)pyrimidin-6-yl)phenyl)-2-methyl-

16. N-(4-(4-amino-5-(3-fluoro-4-((4-methylpyrimidin-2-yl)oxy)phenyl)-7-methyl-7hpyrrolo(2,3-d)pyrimidin-6-yl)phenyl)methacrylamide

2.3 Create Date

2021-01-23

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₄FN₇O₂
Molecular Weight	509.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	509.19755120 g/mol
Monoisotopic Mass	509.19755120 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	840
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1