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

C20H17FN6O3 — CID 67413877

IUPACmethyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(Nc2nc(Nc3cccc(O)c3)ncc2F)c2ccccc21
InChIInChI=1S/C20H17FN6O3/c1-30-17(29)11-27-16-8-3-2-7-14(16)18(26-27)24-19-15(21)10-22-20(25-19)23-12-5-4-6-13(28)9-12/h2-10,28H,11H2,1H3,(H2,22,23,24,25,26)
InChIKeyDZPPZIYHEGINSC-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.33
Rot. Bonds6

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

methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate (PubChem CID 67413877) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
PubChem CID67413877
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Namemethyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(Nc2nc(Nc3cccc(O)c3)ncc2F)c2ccccc21
InChIInChI=1S/C20H17FN6O3/c1-30-17(29)11-27-16-8-3-2-7-14(16)18(26-27)24-19-15(21)10-22-20(25-19)23-12-5-4-6-13(28)9-12/h2-10,28H,11H2,1H3,(H2,22,23,24,25,26)
InChIKeyDZPPZIYHEGINSC-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

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

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Related Compounds

methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66759065
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate (CID 67413877) is methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate is COC(=O)Cn1nc(Nc2nc(Nc3cccc(O)c3)ncc2F)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
The InChIKey is DZPPZIYHEGINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-30-17(29)11-27-16-8-3-2-7-14(16)18(26-27)24-19-15(21)10-22-20(25-19)23-12-5-4-6-13(28)9-12/h2-10,28H,11H2,1H3,(H2,22,23,24,25,26).
What are the key properties of methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-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-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate is sourced from PubChem (CID 67413877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).