2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one

C24H25ClN4O4S — CID 58762697

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncc4[nH]cnc4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-26-12-17-21(29-23)28-13-27-17/h6-7,10,12-13,15,30H,2-5,8-9,11H2,1H3,(H,26,27,28,29)
InChIKeyWBLFVFAMMGYODM-UHFFFAOYSA-N
MW501.01 g/mol
LogP5.39
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 58762697) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one
PubChem CID58762697
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncc4[nH]cnc4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-26-12-17-21(29-23)28-13-27-17/h6-7,10,12-13,15,30H,2-5,8-9,11H2,1H3,(H,26,27,28,29)
InChIKeyWBLFVFAMMGYODM-UHFFFAOYSA-N
XLogP5.39
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one (CID 58762697) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncc4[nH]cnc4n3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is WBLFVFAMMGYODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-26-12-17-21(29-23)28-13-27-17/h6-7,10,12-13,15,30H,2-5,8-9,11H2,1H3,(H,26,27,28,29).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 501.01 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 58762697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).