4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one

C17H17BrN6O2 — CID 133330693

IUPAC4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESCn1nc(Br)c2c(NCCCN3C(=O)COc4ccccc43)ncnc21
InChIInChI=1S/C17H17BrN6O2/c1-23-17-14(15(18)22-23)16(20-10-21-17)19-7-4-8-24-11-5-2-3-6-12(11)26-9-13(24)25/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20,21)
InChIKeyWBJLERFLXXWXMV-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.35
Rot. Bonds5

About 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one

4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330693) has the molecular formula C17H17BrN6O2 and a molecular weight of 417.27 g/mol. Its IUPAC name is 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330693
Molecular FormulaC17H17BrN6O2
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESCn1nc(Br)c2c(NCCCN3C(=O)COc4ccccc43)ncnc21
InChIInChI=1S/C17H17BrN6O2/c1-23-17-14(15(18)22-23)16(20-10-21-17)19-7-4-8-24-11-5-2-3-6-12(11)26-9-13(24)25/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20,21)
InChIKeyWBJLERFLXXWXMV-UHFFFAOYSA-N
XLogP2.35
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one (CID 133330693) is 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one is Cn1nc(Br)c2c(NCCCN3C(=O)COc4ccccc43)ncnc21.
What is the InChIKey of 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is WBJLERFLXXWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O2/c1-23-17-14(15(18)22-23)16(20-10-21-17)19-7-4-8-24-11-5-2-3-6-12(11)26-9-13(24)25/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20,21).
What are the key properties of 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 417.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).