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Also known as: 1236033-05-8, 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, Schembl2998410, Vonahximkywqcq-uhfffaoysa-n, (4-(1-(2-cyano-1-cyclopentylethyl)-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)methylpivalate, Racemic (4-(1-(2-cyano-1-cyclopentylethyl)-1h-pyrazol-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
Molecular Formula
C23H28N6O2
Molecular Weight
420.5  g/mol
InChI Key
VONAHXIMKYWQCQ-UHFFFAOYSA-N

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 Weight 420.5 g/mol
Molecular Formula C23H28N6O2
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area98.6
Heavy Atom Count31
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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