CAS 689293-69-4

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Also known as: 689293-69-4, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl]amino]carbonyl]amino]ethyl]carbamic acid tert-butyl ester, Tert-butyl [2-({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]carbamoyl}amino)ethyl]carbamate, Mfcd24848694, Tert-butyl (2-(3-(1-methyl-5-(tritylamino)-1h-pyrazol-4-yl)ureido)ethyl)carbamate, Tert-butyl n-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate

Molecular Formula

C₃₁H₃₆N₆O₃

Molecular Weight

540.7 g/mol

InChI Key

BJTYSZPIWGFSKV-UHFFFAOYSA-N

1 2D Structure

CAS 689293-69-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate

2.1.2 InChI

InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)

2.1.3 InChI Key

BJTYSZPIWGFSKV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NCCNC(=O)NC1=C(N(N=C1)C)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 689293-69-4

2. N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl]amino]carbonyl]amino]ethyl]carbamic Acid Tert-butyl Ester

3. Tert-butyl [2-({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]carbamoyl}amino)ethyl]carbamate

4. Mfcd24848694

5. Tert-butyl (2-(3-(1-methyl-5-(tritylamino)-1h-pyrazol-4-yl)ureido)ethyl)carbamate

6. Tert-butyl N-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate

7. Tert-butyl [2-(([1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]carbamoyl)amino)ethyl]carbamate

8. Ec 614-818-6

9. Schembl5492718

10. Bjtyszpiwgfskv-uhfffaoysa-n

11. Dtxsid601106683

12. Amy14197

13. Akos025404407

14. Ds-9786

15. Carbamic Acid, N-(2-((((1-methyl-5-((triphenylmethyl)amino)-1h-pyrazol-4-yl)amino)carbonyl)amino)ethyl)-, 1,1-dimethylethyl Ester

16. Sy275091

17. Ds-015867

18. Cs-0161989

19. Ns00006020

20. A915568

21. 1-[2-(boc-amino)ethyl]-3-[1-methyl-5-(tritylamino)-4-pyrazolyl]urea

22. 4-(3-{2-[(tert-butoxycarbonyl)amino]ethyl}ureido)-1-methyl-5-triphenylmethylaminopyrazole

23. 1,1-dimethylethyl N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl]amino]carbonyl]amino]ethyl]carbamate

24. 4-[n-(2-tert-butoxycarbonylaminoethyl)carbamoylamino]-1-methyl-5-triphenylmethylaminopyrazole

25. T-butyl N-(2-{[({1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl}amino)carbonyl]amino}ethyl)carbamate

26. Tert-butyl {2-[({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]amino}carbonyl)amino]-ethyl}carbamate

27. Tert-butyl {2-[({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]amino}carbonyl)amino]ethyl}carbamate

28. Tert-butyl N-{2-[({1-methyl-5-[(triphenylmethyl)amino]pyrazol-4-yl}carbamoyl)amino]ethyl}carbamate

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₆N₆O₃
Molecular Weight	540.7 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	40
Formal Charge	0
Complexity	754
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