Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Di-87, 2107280-55-5, Tre-515, 8ek0rd3m21, Chembl5314932, Schembl18019895
Molecular Formula
C23H30N6O3S2
Molecular Weight
502.7  g/mol
InChI Key
MFVINMPRHHUSBW-OAHLLOKOSA-N
FDA UNII
8EK0RD3M21

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
2.1.2 InChI
InChI=1S/C23H30N6O3S2/c1-14-21(15(2)34-23-26-19(24)13-20(25)27-23)28-22(33-14)16-4-5-17(30-3)18(12-16)32-11-8-29-6-9-31-10-7-29/h4-5,12-13,15H,6-11H2,1-3H3,(H4,24,25,26,27)/t15-/m1/s1
2.1.3 InChI Key
MFVINMPRHHUSBW-OAHLLOKOSA-N
2.1.4 Canonical SMILES
CC1=C(N=C(S1)C2=CC(=C(C=C2)OC)OCCN3CCOCC3)C(C)SC4=NC(=CC(=N4)N)N
2.1.5 Isomeric SMILES
CC1=C(N=C(S1)C2=CC(=C(C=C2)OC)OCCN3CCOCC3)[C@@H](C)SC4=NC(=CC(=N4)N)N
2.2 Other Identifiers
2.2.1 UNII
8EK0RD3M21
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Di-87

2. 2107280-55-5

3. Tre-515

4. 8ek0rd3m21

5. Chembl5314932

6. Schembl18019895

7. Nsc798843

8. Akos040757293

9. Nsc-798843

10. Da-52498

11. Ms-29337

12. Hy-133141

13. Cs-0112229

14. G17985

15. (r)-2-((1-(2-(4-methoxy-3-(2-morpholinoethoxy) Phenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine

16. (r)-2-((1-(2-(4-methoxy-3-(2-morpholinoethoxy)phenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine

2.4 Create Date
2016-12-08
3 Chemical and Physical Properties
Molecular Weight 502.7 g/mol
Molecular Formula C23H30N6O3S2
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area175
Heavy Atom Count34
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1