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Also known as: Rmc-4630, Rmc4630, 2172652-48-9, Shp2-in-7, Sar442720, Sar-442720

Molecular Formula

C₂₀H₂₇ClN₆O₂S

Molecular Weight

451.0 g/mol

InChI Key

HISJAYUQVHMWTA-BLLLJJGKSA-N

1 2D Structure

Vociprotafib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-(2-amino-3-chloropyridin-4-yl)sulfanyl-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol

2.1.2 InChI

InChI=1S/C20H27ClN6O2S/c1-11-19(30-14-3-6-24-17(23)15(14)21)26-13(9-28)18(25-11)27-7-4-20(5-8-27)10-29-12(2)16(20)22/h3,6,12,16,28H,4-5,7-10,22H2,1-2H3,(H2,23,24)/t12-,16+/m0/s1

2.1.3 InChI Key

HISJAYUQVHMWTA-BLLLJJGKSA-N

2.1.4 Canonical SMILES

CC1C(C2(CCN(CC2)C3=NC(=C(N=C3CO)SC4=C(C(=NC=C4)N)Cl)C)CO1)N

2.1.5 Isomeric SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(N=C3CO)SC4=C(C(=NC=C4)N)Cl)C)CO1)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Rmc-4630

2. Rmc4630

3. 2172652-48-9

4. Shp2-in-7

5. Sar442720

6. Sar-442720

7. [6-(2-amino-3-chloropyridin-4-yl)sulfanyl-3-[(3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol

8. Vociprotafib [inn]

9. Unii-c4ybf9170l

10. C4ybf9170l

11. Schembl19785097

12. Gtpl12067

13. Ptpn11 Inhibitor Rmc-4630

14. Rmc 4630 [who-dd]

15. Glxc-25735

16. Ex-a5486

17. Nsc839698

18. Nsc-839698

19. Hy-141523

20. Cs-0179559

21. Compound A-290 [wo2018013597a1]

22. (6-((2-amino-3-chloropyridin-4-yl)sulfanyl)-3-((3s,4s)-4-amino- 3-methyl-2-oxa-8-azaspiro(4.5)decan-8-yl)- 5-methylpyrazin-2-yl)methanol

23. 2-pyrazinemethanol, 6-((2-amino-3-chloro-4-pyridinyl)thio)-3-((3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro(4.5)dec-8-yl)-5-methyl-

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇ClN₆O₂S
Molecular Weight	451.0 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	450.1604730 g/mol
Monoisotopic Mass	450.1604730 g/mol
Topological Polar Surface Area	149 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1