1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one

C21H18N6O — CID 154841504

IUPAC1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one
SMILESCc1nc(Nc2cccc(N3CCC3=O)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H18N6O/c1-14-23-20(25-15-6-5-9-17(12-15)26-11-10-19(26)28)18-13-22-27(21(18)24-14)16-7-3-2-4-8-16/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
InChIKeySUYWDIRIOUMXRO-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.60
Rot. Bonds4

About 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one

1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one (PubChem CID 154841504) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one
PubChem CID154841504
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one
SMILESCc1nc(Nc2cccc(N3CCC3=O)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H18N6O/c1-14-23-20(25-15-6-5-9-17(12-15)26-11-10-19(26)28)18-13-22-27(21(18)24-14)16-7-3-2-4-8-16/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
InChIKeySUYWDIRIOUMXRO-UHFFFAOYSA-N
XLogP3.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one?
The IUPAC name of 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one (CID 154841504) is 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one.
What is the SMILES notation for 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one?
The canonical SMILES for 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one is Cc1nc(Nc2cccc(N3CCC3=O)c2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one?
The InChIKey is SUYWDIRIOUMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-23-20(25-15-6-5-9-17(12-15)26-11-10-19(26)28)18-13-22-27(21(18)24-14)16-7-3-2-4-8-16/h2-9,12-13H,10-11H2,1H3,(H,23,24,25).
What are the key properties of 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one?
1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one has a molecular weight of 370.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]azetidin-2-one is sourced from PubChem (CID 154841504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).