CAS 571188-81-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-8-cyclopentyl-5-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one

2.1.2 InChI

InChI=1S/C14H16BrN3O2S/c1-8-10-7-16-14(21(2)20)17-12(10)18(13(19)11(8)15)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3

2.1.3 InChI Key

NNPLOKKYGFGHNO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)N(C2=NC(=NC=C12)S(=O)C)C3CCCC3)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 571188-81-3

2. 6-bromo-8-cyclopentyl-5-methyl-2-(methylsulfinyl)pyrido[2,3-d]pyrimidin-7(8h)-one

3. 6-bromo-8-cyclopentyl-5-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one

4. Schembl2074839

5. Ac-29013

6. 6-bromo-8-cyclopentyl-2-methanesulfinyl-5-methy1-8h-pyrido[2,3-d]pyrimidin-7-one

7. 6-bromo-8-cyclopentyl-2-methansulfinyl-5-methyl-8h-pyrido[2,3-d]pyrimidin-7-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆BrN₃O₂S
Molecular Weight	370.27 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	369.01466 g/mol
Monoisotopic Mass	369.01466 g/mol
Topological Polar Surface Area	82.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	504
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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