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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Mrtx1133, 2621928-55-8, Chembl4858364, Schembl23053403, Ex-a5363, Bdbm50579601

Molecular Formula

C₃₃H₃₁F₃N₆O₂

Molecular Weight

600.6 g/mol

InChI Key

SCLLZBIBSFTLIN-IFMUVJFISA-N

1 2D Structure

MRTX1133

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

2.1.2 InChI

InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m1/s1

2.1.3 InChI Key

SCLLZBIBSFTLIN-IFMUVJFISA-N

2.1.4 Canonical SMILES

C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)O)F

2.1.5 Isomeric SMILES

C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Krasg12d Inhibitor Mrtx1133

2. Mrtx1133

2.2.2 Depositor-Supplied Synonyms

1. Mrtx1133

2. 2621928-55-8

3. Chembl4858364

4. Schembl23053403

5. Ex-a5363

6. Bdbm50579601

7. Nsc836407

8. Nsc-836407

9. Ac-36979

10. Hy-134813

11. Cs-0159110

12. F78346

13. 4-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2r,7as)-2-fluorohexahydro-1h-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

14. 4-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

2.3 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₁F₃N₆O₂
Molecular Weight	600.6 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	600.24605874 g/mol
Monoisotopic Mass	600.24605874 g/mol
Topological Polar Surface Area	86.6 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1