3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

C24H27N5O4S — CID 10480358

IUPAC3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)c4cn[nH]c4n3)C(=O)O2)cc1
InChIInChI=1S/C24H27N5O4S/c1-32-16-8-6-14(7-9-16)10-11-24(15-4-2-3-5-15)12-18(30)19(22(31)33-24)34-23-27-20(25)17-13-26-29-21(17)28-23/h6-9,13,15,19H,2-5,10-12H2,1H3,(H3,25,26,27,28,29)
InChIKeyQBYPUESIVWBEFD-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.48
Rot. Bonds7

About 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 10480358) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
PubChem CID10480358
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)c4cn[nH]c4n3)C(=O)O2)cc1
InChIInChI=1S/C24H27N5O4S/c1-32-16-8-6-14(7-9-16)10-11-24(15-4-2-3-5-15)12-18(30)19(22(31)33-24)34-23-27-20(25)17-13-26-29-21(17)28-23/h6-9,13,15,19H,2-5,10-12H2,1H3,(H3,25,26,27,28,29)
InChIKeyQBYPUESIVWBEFD-UHFFFAOYSA-N
XLogP3.48
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 10076119
6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 10323391
5-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54720315
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
CID 91509870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (CID 10480358) is 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)c4cn[nH]c4n3)C(=O)O2)cc1.
What is the InChIKey of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is QBYPUESIVWBEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-32-16-8-6-14(7-9-16)10-11-24(15-4-2-3-5-15)12-18(30)19(22(31)33-24)34-23-27-20(25)17-13-26-29-21(17)28-23/h6-9,13,15,19H,2-5,10-12H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 481.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 10480358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).