4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one

C20H16N6O2 — CID 133328533

IUPAC4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(Nc3ncnc4c3cnn4-c3ccccc3)cc21
InChIInChI=1S/C20H16N6O2/c1-25-16-9-13(7-8-17(16)28-11-18(25)27)24-19-15-10-23-26(20(15)22-12-21-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22,24)
InChIKeyIPZQVZIGWQJZRZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.91
Rot. Bonds3

About 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one

4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one (PubChem CID 133328533) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one
PubChem CID133328533
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(Nc3ncnc4c3cnn4-c3ccccc3)cc21
InChIInChI=1S/C20H16N6O2/c1-25-16-9-13(7-8-17(16)28-11-18(25)27)24-19-15-10-23-26(20(15)22-12-21-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22,24)
InChIKeyIPZQVZIGWQJZRZ-UHFFFAOYSA-N
XLogP2.91
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one (CID 133328533) is 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(Nc3ncnc4c3cnn4-c3ccccc3)cc21.
What is the InChIKey of 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one?
The InChIKey is IPZQVZIGWQJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-25-16-9-13(7-8-17(16)28-11-18(25)27)24-19-15-10-23-26(20(15)22-12-21-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22,24).
What are the key properties of 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one?
4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one has a molecular weight of 372.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133328533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).