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Also known as: 1211443-58-1, 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid, Schembl1991171, Amy5297, Dtxsid601160300, Bcp18168
Molecular Formula
C12H12ClN3O2
Molecular Weight
265.69  g/mol
InChI Key
LXCZVGKSFJMLRO-UHFFFAOYSA-N

CAS 1211443-58-1
1 2D Structure

CAS 1211443-58-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
2.1.2 InChI
InChI=1S/C12H12ClN3O2/c13-12-14-6-7-5-9(11(17)18)16(10(7)15-12)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,18)
2.1.3 InChI Key
LXCZVGKSFJMLRO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCC(C1)N2C(=CC3=CN=C(N=C32)Cl)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1211443-58-1

2. 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic Acid

3. Schembl1991171

4. Amy5297

5. Dtxsid601160300

6. Bcp18168

7. Cs-b1522

8. Mfcd29041989

9. Akos027335882

10. Zinc117722946

11. Ds-12514

12. F50771

13. 2-chloro-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxylicacid

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 265.69 g/mol
Molecular Formula C12H12ClN3O2
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass265.0618043 g/mol
Monoisotopic Mass265.0618043 g/mol
Topological Polar Surface Area68 Ų
Heavy Atom Count18
Formal Charge0
Complexity335
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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