ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate

C17H25N5O2 — CID 56884029

IUPACethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(Nc2nc(C)nc3c2cnn3C)CCCCC1
InChIInChI=1S/C17H25N5O2/c1-4-24-14(23)10-17(8-6-5-7-9-17)21-15-13-11-18-22(3)16(13)20-12(2)19-15/h11H,4-10H2,1-3H3,(H,19,20,21)
InChIKeySLPUTABXWLCFNQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate

ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate (PubChem CID 56884029) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
PubChem CID56884029
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nameethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(Nc2nc(C)nc3c2cnn3C)CCCCC1
InChIInChI=1S/C17H25N5O2/c1-4-24-14(23)10-17(8-6-5-7-9-17)21-15-13-11-18-22(3)16(13)20-12(2)19-15/h11H,4-10H2,1-3H3,(H,19,20,21)
InChIKeySLPUTABXWLCFNQ-UHFFFAOYSA-N
XLogP2.74
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate (CID 56884029) is ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate is CCOC(=O)CC1(Nc2nc(C)nc3c2cnn3C)CCCCC1.
What is the InChIKey of ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
The InChIKey is SLPUTABXWLCFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-24-14(23)10-17(8-6-5-7-9-17)21-15-13-11-18-22(3)16(13)20-12(2)19-15/h11H,4-10H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate has a molecular weight of 331.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate is sourced from PubChem (CID 56884029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).