ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate

C18H23FN8O2 — CID 54578665

IUPACethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1F
InChIInChI=1S/C18H23FN8O2/c1-3-29-18(28)26-6-4-5-12(15(26)19)10-27-16-13(8-22-27)7-20-17(24-16)23-14-9-21-25(2)11-14/h7-9,11-12,15H,3-6,10H2,1-2H3,(H,20,23,24)
InChIKeyGXQKUCGESIMZDN-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate

ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 54578665) has the molecular formula C18H23FN8O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID54578665
Molecular FormulaC18H23FN8O2
Molecular Weight402.43 g/mol
Exact Mass402.19
IUPAC Nameethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1F
InChIInChI=1S/C18H23FN8O2/c1-3-29-18(28)26-6-4-5-12(15(26)19)10-27-16-13(8-22-27)7-20-17(24-16)23-14-9-21-25(2)11-14/h7-9,11-12,15H,3-6,10H2,1-2H3,(H,20,23,24)
InChIKeyGXQKUCGESIMZDN-UHFFFAOYSA-N
XLogP2.47
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (CID 54578665) is ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1F.
What is the InChIKey of ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GXQKUCGESIMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN8O2/c1-3-29-18(28)26-6-4-5-12(15(26)19)10-27-16-13(8-22-27)7-20-17(24-16)23-14-9-21-25(2)11-14/h7-9,11-12,15H,3-6,10H2,1-2H3,(H,20,23,24).
What are the key properties of ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54578665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).