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

C19H15FN6O3 — CID 155926738

IUPACmethyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21
InChIInChI=1S/C19H15FN6O3/c1-29-19(28)26-16-6-5-13(7-11(16)9-22-26)24-18-21-10-15(20)17(25-18)23-12-3-2-4-14(27)8-12/h2-10,27H,1H3,(H2,21,23,24,25)
InChIKeyNCRPFMPGCXRGSH-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.77
Rot. Bonds4

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

methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 155926738) has the molecular formula C19H15FN6O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate
PubChem CID155926738
Molecular FormulaC19H15FN6O3
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Namemethyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21
InChIInChI=1S/C19H15FN6O3/c1-29-19(28)26-16-6-5-13(7-11(16)9-22-26)24-18-21-10-15(20)17(25-18)23-12-3-2-4-14(27)8-12/h2-10,27H,1H3,(H2,21,23,24,25)
InChIKeyNCRPFMPGCXRGSH-UHFFFAOYSA-N
XLogP3.77
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate?
The IUPAC name of methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate (CID 155926738) is methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate?
The canonical SMILES for methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate is COC(=O)n1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21.
What is the InChIKey of methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate?
The InChIKey is NCRPFMPGCXRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O3/c1-29-19(28)26-16-6-5-13(7-11(16)9-22-26)24-18-21-10-15(20)17(25-18)23-12-3-2-4-14(27)8-12/h2-10,27H,1H3,(H2,21,23,24,25).
What are the key properties of methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate?
methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 394.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 155926738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).