3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H12BrF3N6O — CID 133311203

IUPAC3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCn1nc(Br)c2c(NC3CCN(CC(F)(F)F)C3=O)ncnc21
InChIInChI=1S/C12H12BrF3N6O/c1-21-10-7(8(13)20-21)9(17-5-18-10)19-6-2-3-22(11(6)23)4-12(14,15)16/h5-6H,2-4H2,1H3,(H,17,18,19)
InChIKeyRJJFANZVGMILLK-UHFFFAOYSA-N
MW393.17 g/mol
LogP1.70
Rot. Bonds3

About 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 133311203) has the molecular formula C12H12BrF3N6O and a molecular weight of 393.17 g/mol. Its IUPAC name is 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID133311203
Molecular FormulaC12H12BrF3N6O
Molecular Weight393.17 g/mol
Exact Mass392.02
IUPAC Name3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCn1nc(Br)c2c(NC3CCN(CC(F)(F)F)C3=O)ncnc21
InChIInChI=1S/C12H12BrF3N6O/c1-21-10-7(8(13)20-21)9(17-5-18-10)19-6-2-3-22(11(6)23)4-12(14,15)16/h5-6H,2-4H2,1H3,(H,17,18,19)
InChIKeyRJJFANZVGMILLK-UHFFFAOYSA-N
XLogP1.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 133311203) is 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cn1nc(Br)c2c(NC3CCN(CC(F)(F)F)C3=O)ncnc21.
What is the InChIKey of 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is RJJFANZVGMILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N6O/c1-21-10-7(8(13)20-21)9(17-5-18-10)19-6-2-3-22(11(6)23)4-12(14,15)16/h5-6H,2-4H2,1H3,(H,17,18,19).
What are the key properties of 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 393.17 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 133311203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).