methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate

C20H17FN6O3 — CID 11517080

IUPACmethyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21
InChIInChI=1S/C20H17FN6O3/c1-30-18(29)11-27-17-6-5-14(7-12(17)9-23-27)25-20-22-10-16(21)19(26-20)24-13-3-2-4-15(28)8-13/h2-10,28H,11H2,1H3,(H2,22,24,25,26)
InChIKeyVNLINGUJYFZODD-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate

methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate (PubChem CID 11517080) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate
PubChem CID11517080
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Namemethyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21
InChIInChI=1S/C20H17FN6O3/c1-30-18(29)11-27-17-6-5-14(7-12(17)9-23-27)25-20-22-10-16(21)19(26-20)24-13-3-2-4-15(28)8-13/h2-10,28H,11H2,1H3,(H2,22,24,25,26)
InChIKeyVNLINGUJYFZODD-UHFFFAOYSA-N
XLogP3.33
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate (CID 11517080) is methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate is COC(=O)Cn1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21.
What is the InChIKey of methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate?
The InChIKey is VNLINGUJYFZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-30-18(29)11-27-17-6-5-14(7-12(17)9-23-27)25-20-22-10-16(21)19(26-20)24-13-3-2-4-15(28)8-13/h2-10,28H,11H2,1H3,(H2,22,24,25,26).
What are the key properties of methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate?
methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate has a molecular weight of 408.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]acetate is sourced from PubChem (CID 11517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).