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

C18H23FN8O2 — CID 88887755

IUPAC2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)OCCF)C4)c3n2)cn1
InChIInChI=1S/C18H23FN8O2/c1-25-12-15(9-21-25)23-17-20-7-14-8-22-27(16(14)24-17)11-13-3-2-5-26(10-13)18(28)29-6-4-19/h7-9,12-13H,2-6,10-11H2,1H3,(H,20,23,24)
InChIKeyPVOLLQAOCNNHBW-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.12
Rot. Bonds6

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

2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 88887755) has the molecular formula C18H23FN8O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID88887755
Molecular FormulaC18H23FN8O2
Molecular Weight402.43 g/mol
Exact Mass402.19
IUPAC Name2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)OCCF)C4)c3n2)cn1
InChIInChI=1S/C18H23FN8O2/c1-25-12-15(9-21-25)23-17-20-7-14-8-22-27(16(14)24-17)11-13-3-2-5-26(10-13)18(28)29-6-4-19/h7-9,12-13H,2-6,10-11H2,1H3,(H,20,23,24)
InChIKeyPVOLLQAOCNNHBW-UHFFFAOYSA-N
XLogP2.12
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (CID 88887755) is 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is Cn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)OCCF)C4)c3n2)cn1.
What is the InChIKey of 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PVOLLQAOCNNHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN8O2/c1-25-12-15(9-21-25)23-17-20-7-14-8-22-27(16(14)24-17)11-13-3-2-5-26(10-13)18(28)29-6-4-19/h7-9,12-13H,2-6,10-11H2,1H3,(H,20,23,24).
What are the key properties of 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
2-fluoroethyl 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 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 88887755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).