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

C23H23FN6O3 — CID 22060862

IUPACmethyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(Nc3nc(Nc4ccc(OC(C)C)cc4)ncc3F)ccc21
InChIInChI=1S/C23H23FN6O3/c1-14(2)33-18-7-4-16(5-8-18)28-23-25-12-19(24)22(29-23)27-17-6-9-20-15(10-17)11-26-30(20)13-21(31)32-3/h4-12,14H,13H2,1-3H3,(H2,25,27,28,29)
InChIKeyIJKMDZXYMNFBJI-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.41
Rot. Bonds8

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

methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate (PubChem CID 22060862) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
PubChem CID22060862
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Namemethyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(Nc3nc(Nc4ccc(OC(C)C)cc4)ncc3F)ccc21
InChIInChI=1S/C23H23FN6O3/c1-14(2)33-18-7-4-16(5-8-18)28-23-25-12-19(24)22(29-23)27-17-6-9-20-15(10-17)11-26-30(20)13-21(31)32-3/h4-12,14H,13H2,1-3H3,(H2,25,27,28,29)
InChIKeyIJKMDZXYMNFBJI-UHFFFAOYSA-N
XLogP4.41
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate (CID 22060862) is methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate is COC(=O)Cn1ncc2cc(Nc3nc(Nc4ccc(OC(C)C)cc4)ncc3F)ccc21.
What is the InChIKey of methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
The InChIKey is IJKMDZXYMNFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-14(2)33-18-7-4-16(5-8-18)28-23-25-12-19(24)22(29-23)27-17-6-9-20-15(10-17)11-26-30(20)13-21(31)32-3/h4-12,14H,13H2,1-3H3,(H2,25,27,28,29).
What are the key properties of methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate?
methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate has a molecular weight of 450.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-fluoro-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate is sourced from PubChem (CID 22060862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).