tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate

C25H24FN7O3 — CID 59174327

IUPACtert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)ncc2F)c1
InChIInChI=1S/C25H24FN7O3/c1-5-21(34)29-16-7-6-8-17(12-16)30-22-19(26)14-27-23(32-22)31-18-9-10-20-15(11-18)13-28-33(20)24(35)36-25(2,3)4/h5-14H,1H2,2-4H3,(H,29,34)(H2,27,30,31,32)
InChIKeyUNPGABFQHYGLOJ-UHFFFAOYSA-N
MW489.51 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 59174327) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate
PubChem CID59174327
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Nametert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)ncc2F)c1
InChIInChI=1S/C25H24FN7O3/c1-5-21(34)29-16-7-6-8-17(12-16)30-22-19(26)14-27-23(32-22)31-18-9-10-20-15(11-18)13-28-33(20)24(35)36-25(2,3)4/h5-14H,1H2,2-4H3,(H,29,34)(H2,27,30,31,32)
InChIKeyUNPGABFQHYGLOJ-UHFFFAOYSA-N
XLogP5.36
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-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-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate (CID 59174327) is tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)ncc2F)c1.
What is the InChIKey of tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate?
The InChIKey is UNPGABFQHYGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-5-21(34)29-16-7-6-8-17(12-16)30-22-19(26)14-27-23(32-22)31-18-9-10-20-15(11-18)13-28-33(20)24(35)36-25(2,3)4/h5-14H,1H2,2-4H3,(H,29,34)(H2,27,30,31,32).
What are the key properties of tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 59174327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).