tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate

C33H28FN5O4 — CID 59361974

IUPACtert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1O
InChIInChI=1S/C33H28FN5O4/c1-33(2,3)43-32(41)39-27-13-11-22(14-21(27)18-35-39)36-31-24-16-28(40)29(42-4)17-26(24)37-30(38-31)20-10-12-23(25(34)15-20)19-8-6-5-7-9-19/h5-18,40H,1-4H3,(H,36,37,38)
InChIKeyVIRNVXZGVHUPCM-UHFFFAOYSA-N
MW577.62 g/mol
LogP7.69
Rot. Bonds5

About tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 59361974) has the molecular formula C33H28FN5O4 and a molecular weight of 577.62 g/mol. Its IUPAC name is tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate
PubChem CID59361974
Molecular FormulaC33H28FN5O4
Molecular Weight577.62 g/mol
Exact Mass577.21
IUPAC Nametert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1O
InChIInChI=1S/C33H28FN5O4/c1-33(2,3)43-32(41)39-27-13-11-22(14-21(27)18-35-39)36-31-24-16-28(40)29(42-4)17-26(24)37-30(38-31)20-10-12-23(25(34)15-20)19-8-6-5-7-9-19/h5-18,40H,1-4H3,(H,36,37,38)
InChIKeyVIRNVXZGVHUPCM-UHFFFAOYSA-N
XLogP7.69
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-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 tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate (CID 59361974) is tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate is COc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1O.
What is the InChIKey of tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate?
The InChIKey is VIRNVXZGVHUPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O4/c1-33(2,3)43-32(41)39-27-13-11-22(14-21(27)18-35-39)36-31-24-16-28(40)29(42-4)17-26(24)37-30(38-31)20-10-12-23(25(34)15-20)19-8-6-5-7-9-19/h5-18,40H,1-4H3,(H,36,37,38).
What are the key properties of tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 577.62 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 59361974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).