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

C20H19FN6O3 — CID 66759065

IUPACmethyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
SMILESCOC(=O)CN1NCc2cc(Nc3nc(Nc4cccc(O)c4)ncc3F)ccc21
InChIInChI=1S/C20H19FN6O3/c1-30-18(29)11-27-17-6-5-14(7-12(17)9-23-27)24-19-16(21)10-22-20(26-19)25-13-3-2-4-15(28)8-13/h2-8,10,23,28H,9,11H2,1H3,(H2,22,24,25,26)
InChIKeyQHMAATRMFUGGAA-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.81
Rot. Bonds6

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

methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate (PubChem CID 66759065) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
PubChem CID66759065
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Namemethyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
SMILESCOC(=O)CN1NCc2cc(Nc3nc(Nc4cccc(O)c4)ncc3F)ccc21
InChIInChI=1S/C20H19FN6O3/c1-30-18(29)11-27-17-6-5-14(7-12(17)9-23-27)24-19-16(21)10-22-20(26-19)25-13-3-2-4-15(28)8-13/h2-8,10,23,28H,9,11H2,1H3,(H2,22,24,25,26)
InChIKeyQHMAATRMFUGGAA-UHFFFAOYSA-N
XLogP2.81
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
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
methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
CID 67413877
3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol
CID 67278124
4-N-(4-chlorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-5-yl)pyrimidine-2,4-diamine
CID 66759074
[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
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
CID 66759751
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate (CID 66759065) is methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate is COC(=O)CN1NCc2cc(Nc3nc(Nc4cccc(O)c4)ncc3F)ccc21.
What is the InChIKey of methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
The InChIKey is QHMAATRMFUGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-30-18(29)11-27-17-6-5-14(7-12(17)9-23-27)24-19-16(21)10-22-20(26-19)25-13-3-2-4-15(28)8-13/h2-8,10,23,28H,9,11H2,1H3,(H2,22,24,25,26).
What are the key properties of methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate has a molecular weight of 410.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate is sourced from PubChem (CID 66759065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).