6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine

C16H15F2N5O3S — CID 54580690

IUPAC6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESO=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIInChI=1S/C16H15F2N5O3S/c17-9-1-2-13(12(18)7-9)26-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-27(24,25)6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
InChIKeyRSNJGADWQQUYPJ-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.41
Rot. Bonds4

About 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine

6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 54580690) has the molecular formula C16H15F2N5O3S and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID54580690
Molecular FormulaC16H15F2N5O3S
Molecular Weight395.39 g/mol
Exact Mass395.09
IUPAC Name6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESO=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIInChI=1S/C16H15F2N5O3S/c17-9-1-2-13(12(18)7-9)26-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-27(24,25)6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
InChIKeyRSNJGADWQQUYPJ-UHFFFAOYSA-N
XLogP2.41
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 54580690) is 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is O=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is RSNJGADWQQUYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O3S/c17-9-1-2-13(12(18)7-9)26-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-27(24,25)6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23).
What are the key properties of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 395.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 54580690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).