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 Formula	C₁₂H₁₂ClN₃O₂
Molecular Weight	265.69 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	265.0618043 g/mol
Monoisotopic Mass	265.0618043 g/mol
Topological Polar Surface Area	68 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	335
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

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