ME-401

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Also known as: 1595129-71-7, Me401, P110, A-in-1, N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-4-(2-methylsulfonylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine, P110o-in-1

Molecular Formula

C₃₁H₄₀N₈O₃S

Molecular Weight

604.8 g/mol

InChI Key

PGTXVGREXBMCCY-UHFFFAOYSA-N

1 2D Structure

ME-401

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-4-(2-methylsulfonylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

2.1.2 InChI

InChI=1S/C31H40N8O3S/c1-31(2,21-23-9-5-6-10-24(23)22-13-15-37(3)16-14-22)36-27-33-28(38-17-19-42-20-18-38)35-29(34-27)39-26-12-8-7-11-25(26)32-30(39)43(4,40)41/h5-12,22H,13-21H2,1-4H3,(H,33,34,35,36)

2.1.3 InChI Key

PGTXVGREXBMCCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5S(=O)(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1595129-71-7

2. Me401

3. P110

4. A-in-1

5. N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-4-(2-methylsulfonylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

6. P110o-in-1

7. Schembl15639034

8. Bcp30431

9. Ex-a3087

10. Vnc12971

11. Pwt143 (me-401)

12. S8917

13. Zb1569

14. P110 -in-1

15. Ac-36320

16. Hy-114428

17. Cs-0085301

18. Pwt-143; Pwt 143; Me-401; Me401; Me 401

2.3 Create Date

2014-04-28

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₀N₈O₃S
Molecular Weight	604.8 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	604.29440834 g/mol
Monoisotopic Mass	604.29440834 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1010
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