1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

C17H16F2N6O — CID 126772380

IUPAC1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCc1nc(NC2CC(=O)N(c3c(F)cccc3F)C2)c2cnn(C)c2n1
InChIInChI=1S/C17H16F2N6O/c1-9-21-16(11-7-20-24(2)17(11)22-9)23-10-6-14(26)25(8-10)15-12(18)4-3-5-13(15)19/h3-5,7,10H,6,8H2,1-2H3,(H,21,22,23)
InChIKeyXUGACIRDBCTHLQ-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.17
Rot. Bonds3

About 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (PubChem CID 126772380) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
PubChem CID126772380
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCc1nc(NC2CC(=O)N(c3c(F)cccc3F)C2)c2cnn(C)c2n1
InChIInChI=1S/C17H16F2N6O/c1-9-21-16(11-7-20-24(2)17(11)22-9)23-10-6-14(26)25(8-10)15-12(18)4-3-5-13(15)19/h3-5,7,10H,6,8H2,1-2H3,(H,21,22,23)
InChIKeyXUGACIRDBCTHLQ-UHFFFAOYSA-N
XLogP2.17
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (CID 126772380) is 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is Cc1nc(NC2CC(=O)N(c3c(F)cccc3F)C2)c2cnn(C)c2n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is XUGACIRDBCTHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c1-9-21-16(11-7-20-24(2)17(11)22-9)23-10-6-14(26)25(8-10)15-12(18)4-3-5-13(15)19/h3-5,7,10H,6,8H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 358.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 126772380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).