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Chemistry

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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

TRE-515

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 Formula	C₂₃H₃₀N₆O₃S₂
Molecular Weight	502.7 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	175
Heavy Atom Count	34
Formal Charge	0
Complexity	609
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