CAS 1236033-05-8

1 2D Structure

CAS 1236033-05-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H28N6O2/c1-23(2,3)22(30)31-15-28-11-9-18-20(25-14-26-21(18)28)17-12-27-29(13-17)19(8-10-24)16-6-4-5-7-16/h9,11-14,16,19H,4-8,15H2,1-3H3

2.1.3 InChI Key

VONAHXIMKYWQCQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)OCN1C=CC2=C(N=CN=C21)C3=CN(N=C3)C(CC#N)C4CCCC4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1236033-05-8

2. Propanoic Acid, 2,2-dimethyl-, [4-[1-(2-cyano-1-cyclopentylethyl)-1h-pyrazol-4-yl]-7h-pyrrolo[2,3-d]pyrimidin-7-yl]methyl Ester

3. Schembl2998410

4. Vonahximkywqcq-uhfffaoysa-n

5. (4-(1-(2-cyano-1-cyclopentylethyl)-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)methylpivalate

6. Racemic (4-(1-(2-cyano-1-cyclopentylethyl)-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)methyl Pivalate

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈N₆O₂
Molecular Weight	420.5 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	98.6
Heavy Atom Count	31
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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