methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C15H20F2N6O2 — CID 86777702

IUPACmethyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CCN(CC(F)F)CC3)ncnc21
InChIInChI=1S/C15H20F2N6O2/c1-25-13(24)8-23-15-11(6-20-23)14(18-9-19-15)21-10-2-4-22(5-3-10)7-12(16)17/h6,9-10,12H,2-5,7-8H2,1H3,(H,18,19,21)
InChIKeyKVFYIABCBRUDBF-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.14
Rot. Bonds6

About methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 86777702) has the molecular formula C15H20F2N6O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID86777702
Molecular FormulaC15H20F2N6O2
Molecular Weight354.36 g/mol
Exact Mass354.16
IUPAC Namemethyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CCN(CC(F)F)CC3)ncnc21
InChIInChI=1S/C15H20F2N6O2/c1-25-13(24)8-23-15-11(6-20-23)14(18-9-19-15)21-10-2-4-22(5-3-10)7-12(16)17/h6,9-10,12H,2-5,7-8H2,1H3,(H,18,19,21)
InChIKeyKVFYIABCBRUDBF-UHFFFAOYSA-N
XLogP1.14
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 86777702) is methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(NC3CCN(CC(F)F)CC3)ncnc21.
What is the InChIKey of methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is KVFYIABCBRUDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O2/c1-25-13(24)8-23-15-11(6-20-23)14(18-9-19-15)21-10-2-4-22(5-3-10)7-12(16)17/h6,9-10,12H,2-5,7-8H2,1H3,(H,18,19,21).
What are the key properties of methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 354.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 86777702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).