1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

2.1.2 InChI

InChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24)

2.1.3 InChI Key

SZTYQQYYIMVETL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)F)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1421372-94-2

2. N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

3. N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1h-indol-3-yl)-2-pyrimidinamine

4. Mfcd28167946

5. N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-3-indolyl)-2-pyrimidinamine

6. Azd9291 Intermediate 2

7. Amy533

8. Schembl14660648

9. Azd9291 N-3

10. Bcp13954

11. Cs-m2844

12. Akos027255196

13. Zinc146443046

14. Sb18082

15. Ac-30105

16. Da-45005

17. Ds-10129

18. Sy060360

19. Ft-0726750

20. W12008

21. 2-pyrimidinamine,n-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1h-indol-3-yl)-

22. N-(4-fluoro-2-methoxy-5-nitro-phenyl)-4-(1-methylindol-3-yl)-pyrimidin-2-amine

23. N-(4-fluoro-2-methoxy-5-nitro-phenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

2.3 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆FN₅O₃
Molecular Weight	393.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	393.12371755 g/mol
Monoisotopic Mass	393.12371755 g/mol
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	579
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

CAS 1421372-94-2

CAS 1421372-94-2

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