methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate

C20H17FN6O3 — CID 90906655

IUPACmethyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate
SMILESCOC(=O)n1nc(C)c2ccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)cc21
InChIInChI=1S/C20H17FN6O3/c1-11-15-7-6-13(9-17(15)27(26-11)20(29)30-2)24-19-22-10-16(21)18(25-19)23-12-4-3-5-14(28)8-12/h3-10,28H,1-2H3,(H2,22,23,24,25)
InChIKeyMJFIKZFLQCDPNM-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.08
Rot. Bonds4

About methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate

methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate (PubChem CID 90906655) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate
PubChem CID90906655
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Namemethyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate
SMILESCOC(=O)n1nc(C)c2ccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)cc21
InChIInChI=1S/C20H17FN6O3/c1-11-15-7-6-13(9-17(15)27(26-11)20(29)30-2)24-19-22-10-16(21)18(25-19)23-12-4-3-5-14(28)8-12/h3-10,28H,1-2H3,(H2,22,23,24,25)
InChIKeyMJFIKZFLQCDPNM-UHFFFAOYSA-N
XLogP4.08
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate?
The IUPAC name of methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate (CID 90906655) is methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate.
What is the SMILES notation for methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate?
The canonical SMILES for methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate is COC(=O)n1nc(C)c2ccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)cc21.
What is the InChIKey of methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate?
The InChIKey is MJFIKZFLQCDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-11-15-7-6-13(9-17(15)27(26-11)20(29)30-2)24-19-22-10-16(21)18(25-19)23-12-4-3-5-14(28)8-12/h3-10,28H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate?
methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 90906655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).