methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate

C20H19FN6O3 — CID 66758708

About methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate

methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate (PubChem CID 66758708) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
• PubChem CID: 66758708
• Molecular Formula: C20H19FN6O3
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.15
• IUPAC Name: methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
• SMILES: COC(=O)CN1NCc2ccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)cc21
• InChI: InChI=1S/C20H19FN6O3/c1-30-18(29)11-27-17-8-14(6-5-12(17)9-23-27)25-20-22-10-16(21)19(26-20)24-13-3-2-4-15(28)7-13/h2-8,10,23,28H,9,11H2,1H3,(H2,22,24,25,26)
• InChIKey: NHSOUAZDDXSDJA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate?

The IUPAC name of methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate (CID 66758708) is methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate?

The canonical SMILES for methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate is COC(=O)CN1NCc2ccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)cc21.

What is the InChIKey of methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate?

The InChIKey is NHSOUAZDDXSDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-30-18(29)11-27-17-8-14(6-5-12(17)9-23-27)25-20-22-10-16(21)19(26-20)24-13-3-2-4-15(28)7-13/h2-8,10,23,28H,9,11H2,1H3,(H2,22,24,25,26).

What are the key properties of methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate?

methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-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-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate is sourced from PubChem (CID 66758708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).