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

C15H13F2N5O3S — CID 54587582

IUPAC6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESO=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)C1
InChIInChI=1S/C15H13F2N5O3S/c16-8-1-2-12(11(17)5-8)25-15-18-6-10-13(21-22-14(10)20-15)19-9-3-4-26(23,24)7-9/h1-2,5-6,9H,3-4,7H2,(H2,18,19,20,21,22)
InChIKeyZQRQQGXMLHABMC-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.02
Rot. Bonds4

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

6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 54587582) has the molecular formula C15H13F2N5O3S and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID54587582
Molecular FormulaC15H13F2N5O3S
Molecular Weight381.36 g/mol
Exact Mass381.07
IUPAC Name6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESO=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)C1
InChIInChI=1S/C15H13F2N5O3S/c16-8-1-2-12(11(17)5-8)25-15-18-6-10-13(21-22-14(10)20-15)19-9-3-4-26(23,24)7-9/h1-2,5-6,9H,3-4,7H2,(H2,18,19,20,21,22)
InChIKeyZQRQQGXMLHABMC-UHFFFAOYSA-N
XLogP2.02
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-Difluorophenoxy)-N-[(1r)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517635
6-(2,4-Difluorophenoxy)-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517636
6-(2,4-Difluorophenoxy)-N-[(1s)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517634
6-(2,4-difluorophenoxy)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 15953837
6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580689
6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581691
6-(2,4-difluorophenoxy)-N-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581693
1-(4-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-ylamino)piperidin-1-yl)ethanone
CID 54584630
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzenesulfonamide
CID 54586547
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)isobutyramide
CID 54587577
2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
CID 155538217
6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580690

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 54587582) is 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is O=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)C1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZQRQQGXMLHABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O3S/c16-8-1-2-12(11(17)5-8)25-15-18-6-10-13(21-22-14(10)20-15)19-9-3-4-26(23,24)7-9/h1-2,5-6,9H,3-4,7H2,(H2,18,19,20,21,22).
What are the key properties of 6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 381.36 g/mol, XLogP of 2.02, 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-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 54587582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).