6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one

C21H17FN6O2 — CID 166328398

IUPAC6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1nc(NC(C)c2ccc3[nH]c(=O)oc3c2)c2cnn(-c3cccc(F)c3)c2n1
InChIInChI=1S/C21H17FN6O2/c1-11(13-6-7-17-18(8-13)30-21(29)27-17)24-19-16-10-23-28(20(16)26-12(2)25-19)15-5-3-4-14(22)9-15/h3-11H,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyAGZACOKBMIVDIH-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.87
Rot. Bonds4

About 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one

6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 166328398) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID166328398
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1nc(NC(C)c2ccc3[nH]c(=O)oc3c2)c2cnn(-c3cccc(F)c3)c2n1
InChIInChI=1S/C21H17FN6O2/c1-11(13-6-7-17-18(8-13)30-21(29)27-17)24-19-16-10-23-28(20(16)26-12(2)25-19)15-5-3-4-14(22)9-15/h3-11H,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyAGZACOKBMIVDIH-UHFFFAOYSA-N
XLogP3.87
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one (CID 166328398) is 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one is Cc1nc(NC(C)c2ccc3[nH]c(=O)oc3c2)c2cnn(-c3cccc(F)c3)c2n1.
What is the InChIKey of 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AGZACOKBMIVDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-11(13-6-7-17-18(8-13)30-21(29)27-17)24-19-16-10-23-28(20(16)26-12(2)25-19)15-5-3-4-14(22)9-15/h3-11H,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 404.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 166328398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).