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

C24H27N5O4S — CID 54720315

IUPAC5-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
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/h6-9,13,15,30H,2-5,10-12H2,1H3,(H3,25,26,27,28,29)
InChIKeySVGSVVRIWAYJFC-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.31
Rot. Bonds7

About 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

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 (PubChem CID 54720315) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54720315
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name5-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
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/h6-9,13,15,30H,2-5,10-12H2,1H3,(H3,25,26,27,28,29)
InChIKeySVGSVVRIWAYJFC-UHFFFAOYSA-N
XLogP4.31
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc(N)c4cn[nH]c4n3)C(=O)O2)cc1.
What is the InChIKey of 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?
The InChIKey is SVGSVVRIWAYJFC-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/h6-9,13,15,30H,2-5,10-12H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 481.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54720315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).