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CAS 1187595-90-9

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Also known as: 1187595-90-9, [4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate, 2,2-dimethyl-propionic acid 4-[1-(3-cyanomethyl-1-ethanesulfonyl-azetidin-3-yl)-1h-pyrazol-4-yl]-pyrrolo[2,3-d]pyrimidin-7-ylmethyl ester, Schembl870570, Amy9144, Bcp34619

Molecular Formula

C₂₂H₂₇N₇O₄S

Molecular Weight

485.6 g/mol

InChI Key

WENIISNHSRPUOW-UHFFFAOYSA-N

1 2D Structure

CAS 1187595-90-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

2.1.2 InChI

InChI=1S/C22H27N7O4S/c1-5-34(31,32)28-12-22(13-28,7-8-23)29-11-16(10-26-29)18-17-6-9-27(19(17)25-14-24-18)15-33-20(30)21(2,3)4/h6,9-11,14H,5,7,12-13,15H2,1-4H3

2.1.3 InChI Key

WENIISNHSRPUOW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)COC(=O)C(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1187595-90-9

2. [4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

3. 2,2-dimethyl-propionic Acid 4-[1-(3-cyanomethyl-1-ethanesulfonyl-azetidin-3-yl)-1h-pyrazol-4-yl]-pyrrolo[2,3-d]pyrimidin-7-ylmethyl Ester

4. Schembl870570

5. Amy9144

6. Bcp34619

7. Cs-0456913

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇N₇O₄S
Molecular Weight	485.6 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	485.18452354 g/mol
Monoisotopic Mass	485.18452354 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	916
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