methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C15H14FN5O3 — CID 133362703

IUPACmethyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(Nc3cc(F)cc(OC)c3)ncnc21
InChIInChI=1S/C15H14FN5O3/c1-23-11-4-9(16)3-10(5-11)20-14-12-6-19-21(7-13(22)24-2)15(12)18-8-17-14/h3-6,8H,7H2,1-2H3,(H,17,18,20)
InChIKeyXZUHFIKEDQNWTB-UHFFFAOYSA-N
MW331.31 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 133362703) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID133362703
Molecular FormulaC15H14FN5O3
Molecular Weight331.31 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(Nc3cc(F)cc(OC)c3)ncnc21
InChIInChI=1S/C15H14FN5O3/c1-23-11-4-9(16)3-10(5-11)20-14-12-6-19-21(7-13(22)24-2)15(12)18-8-17-14/h3-6,8H,7H2,1-2H3,(H,17,18,20)
InChIKeyXZUHFIKEDQNWTB-UHFFFAOYSA-N
XLogP1.89
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 133362703) is methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(Nc3cc(F)cc(OC)c3)ncnc21.
What is the InChIKey of methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is XZUHFIKEDQNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3/c1-23-11-4-9(16)3-10(5-11)20-14-12-6-19-21(7-13(22)24-2)15(12)18-8-17-14/h3-6,8H,7H2,1-2H3,(H,17,18,20).
What are the key properties of methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 331.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133362703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).