CAS 314771-76-1

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2 End Use APIs
26 Related Intermediates

Chemistry

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Also known as: 314771-76-1, (s)-n4-(3-chloro-4-fluorophenyl)-7-(tetrahydrofuran-3-yloxy)quinazoline-4,6-diamine, Afatinib metabolite m20, Q58l53u44y, 4-n-(3-chloro-4-fluorophenyl)-7-[(3s)-oxolan-3-yl]oxyquinazoline-4,6-diamine, Afatinib impurity b

Molecular Formula

C₁₈H₁₆ClFN₄O₂

Molecular Weight

374.8 g/mol

InChI Key

BIQABKFYKJRXII-NSHDSACASA-N

FDA UNII

Q58L53U44Y

1 2D Structure

CAS 314771-76-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine

2.1.2 InChI

InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1

2.1.3 InChI Key

BIQABKFYKJRXII-NSHDSACASA-N

2.1.4 Canonical SMILES

C1COCC1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N

2.1.5 Isomeric SMILES

C1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N

2.2 Other Identifiers

2.2.1 UNII

Q58L53U44Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 314771-76-1

2. (s)-n4-(3-chloro-4-fluorophenyl)-7-(tetrahydrofuran-3-yloxy)quinazoline-4,6-diamine

3. Afatinib Metabolite M20

4. Q58l53u44y

5. 4-n-(3-chloro-4-fluorophenyl)-7-[(3s)-oxolan-3-yl]oxyquinazoline-4,6-diamine

6. Afatinib Impurity B

7. 4,6-quinazolinediamine, N4-(3-chloro-4-fluorophenyl)-7-(((3s)-tetrahydro-3-furanyl)oxy)-

8. N4-(3-chloro-4-fluorophenyl)-7-[[(3s)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine

9. Mfcd18642925

10. N4-(3-chloro-4-fluorophenyl)-7-(((3s)-tetrahydro-3-furanyl)oxy)-4,6-quinazolinediamine

11. Unii-q58l53u44y

12. Schembl1190515

13. Amy6966

14. Dtxsid10575638

15. 6-amino-4-[(3-chloro-4-fluorophenyl)amino]-7-[[(s)-tetrahydro-3-furanyl]oxy]quinazoline

16. Cs-m0993

17. Zinc59229307

18. Akos016000567

19. Ds-5451

20. Ac-26216

21. Q27287020

22. (s)-n-(3-chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

23. 4-[(3-chloro-4-fluorophenyl)amino]-6-amino-7-((s)-tetrahydrofuran-3-yloxy)-quinazoline

24. N~4~-(3-chloro-4-fluorophenyl)-7-{[(3s)-oxolan-3-yl]oxy}quinazoline-4,6-diamine

2.4 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆ClFN₄O₂
Molecular Weight	374.8 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	374.0945816 g/mol
Monoisotopic Mass	374.0945816 g/mol
Topological Polar Surface Area	82.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	477
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