1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone

C14H13N5O — CID 4893792

IUPAC1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc3c2cnn3C)c1
InChIInChI=1S/C14H13N5O/c1-9(20)10-4-3-5-11(6-10)18-13-12-7-17-19(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,15,16,18)
InChIKeyRABSWTSPNKCXBK-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.31
Rot. Bonds3

About 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone

1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 4893792) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID4893792
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc3c2cnn3C)c1
InChIInChI=1S/C14H13N5O/c1-9(20)10-4-3-5-11(6-10)18-13-12-7-17-19(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,15,16,18)
InChIKeyRABSWTSPNKCXBK-UHFFFAOYSA-N
XLogP2.31
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone (CID 4893792) is 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc3c2cnn3C)c1.
What is the InChIKey of 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is RABSWTSPNKCXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-9(20)10-4-3-5-11(6-10)18-13-12-7-17-19(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,15,16,18).
What are the key properties of 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone?
1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 267.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 4893792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).