3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H14N6O2 — CID 64830431

IUPAC3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCNc1nc(CN2C(=O)C3CC3C2=O)nc2c1cnn2C
InChIInChI=1S/C13H14N6O2/c1-14-10-8-4-15-18(2)11(8)17-9(16-10)5-19-12(20)6-3-7(6)13(19)21/h4,6-7H,3,5H2,1-2H3,(H,14,16,17)
InChIKeyAPSSCAROGBPTLM-UHFFFAOYSA-N
MW286.30 g/mol
LogP-0.09
Rot. Bonds3

About 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64830431) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64830431
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCNc1nc(CN2C(=O)C3CC3C2=O)nc2c1cnn2C
InChIInChI=1S/C13H14N6O2/c1-14-10-8-4-15-18(2)11(8)17-9(16-10)5-19-12(20)6-3-7(6)13(19)21/h4,6-7H,3,5H2,1-2H3,(H,14,16,17)
InChIKeyAPSSCAROGBPTLM-UHFFFAOYSA-N
XLogP-0.09
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64830431) is 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CNc1nc(CN2C(=O)C3CC3C2=O)nc2c1cnn2C.
What is the InChIKey of 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is APSSCAROGBPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-14-10-8-4-15-18(2)11(8)17-9(16-10)5-19-12(20)6-3-7(6)13(19)21/h4,6-7H,3,5H2,1-2H3,(H,14,16,17).
What are the key properties of 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 286.30 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).