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

C18H17F2N5O3 — CID 133435250

IUPACmethyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CCOC3c3ccc(F)c(F)c3)ncnc21
InChIInChI=1S/C18H17F2N5O3/c1-27-15(26)8-25-18-11(7-23-25)17(21-9-22-18)24-14-4-5-28-16(14)10-2-3-12(19)13(20)6-10/h2-3,6-7,9,14,16H,4-5,8H2,1H3,(H,21,22,24)
InChIKeyLWZRRBYFYSNQQE-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.22
Rot. Bonds5

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

methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 133435250) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID133435250
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CCOC3c3ccc(F)c(F)c3)ncnc21
InChIInChI=1S/C18H17F2N5O3/c1-27-15(26)8-25-18-11(7-23-25)17(21-9-22-18)24-14-4-5-28-16(14)10-2-3-12(19)13(20)6-10/h2-3,6-7,9,14,16H,4-5,8H2,1H3,(H,21,22,24)
InChIKeyLWZRRBYFYSNQQE-UHFFFAOYSA-N
XLogP2.22
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 133435250) is methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(NC3CCOC3c3ccc(F)c(F)c3)ncnc21.
What is the InChIKey of methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is LWZRRBYFYSNQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-27-15(26)8-25-18-11(7-23-25)17(21-9-22-18)24-14-4-5-28-16(14)10-2-3-12(19)13(20)6-10/h2-3,6-7,9,14,16H,4-5,8H2,1H3,(H,21,22,24).
What are the key properties of methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 389.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133435250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).