6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one

C104H91F3N30O9 — CID 158633963

About 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one

6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (PubChem CID 158633963) has the molecular formula C104H91F3N30O9 and a molecular weight of 1962.07 g/mol. Its IUPAC name is 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
• PubChem CID: 158633963
• Molecular Formula: C104H91F3N30O9
• Molecular Weight: 1962.07 g/mol
• Exact Mass: 1960.75
• IUPAC Name: 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
• SMILES: C=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1F.C=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC.Cc1c(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc(Oc2cc3nncn3cn2)c1C.Cc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)cc(C)c1Oc1cc2nncn2cn1
• InChI: InChI=1S/2C27H26N8O2.C26H22FN7O3.C24H17F2N7O2/c1-16-7-19(8-17(2)25(16)37-23-11-22-34-31-15-35(22)14-30-23)32-26-20-9-18(5-6-21(20)28-13-29-26)10-24-33-27(3,4)12-36-24;1-16-17(2)22(37-24-11-23-34-31-15-35(23)14-30-24)8-7-20(16)32-26-19-9-18(5-6-21(19)28-13-29-26)10-25-33-27(3,4)12-36-25;1-4-36-23-10-20-19(8-17(23)9-21(35)16(3)27)26(29-12-28-20)32-18-5-6-22(15(2)7-18)37-25-11-24-33-31-14-34(24)13-30-25;1-13-5-16(3-4-21(13)35-23-9-22-32-30-12-33(22)11-29-23)31-24-17-6-15(7-20(34)14(2)25)18(26)8-19(17)27-10-28-24/h2*5-9,11,13-15H,10,12H2,1-4H3,(H,28,29,32);5-8,10-14H,3-4,9H2,1-2H3,(H,28,29,32);3-6,8-12H,2,7H2,1H3,(H,27,28,31)
• InChIKey: HZNPQGUJEWQKRS-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 447.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.07
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?

The IUPAC name of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (CID 158633963) is 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one.

What is the SMILES notation for 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?

The canonical SMILES for 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one is C=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1F.C=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC.Cc1c(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc(Oc2cc3nncn3cn2)c1C.Cc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)cc(C)c1Oc1cc2nncn2cn1.

What is the InChIKey of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?

The InChIKey is HZNPQGUJEWQKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N8O2.C26H22FN7O3.C24H17F2N7O2/c1-16-7-19(8-17(2)25(16)37-23-11-22-34-31-15-35(22)14-30-23)32-26-20-9-18(5-6-21(20)28-13-29-26)10-24-33-27(3,4)12-36-24;1-16-17(2)22(37-24-11-23-34-31-15-35(23)14-30-24)8-7-20(16)32-26-19-9-18(5-6-21(19)28-13-29-26)10-25-33-27(3,4)12-36-25;1-4-36-23-10-20-19(8-17(23)9-21(35)16(3)27)26(29-12-28-20)32-18-5-6-22(15(2)7-18)37-25-11-24-33-31-14-34(24)13-30-25;1-13-5-16(3-4-21(13)35-23-9-22-32-30-12-33(22)11-29-23)31-24-17-6-15(7-20(34)14(2)25)18(26)8-19(17)27-10-28-24/h2*5-9,11,13-15H,10,12H2,1-4H3,(H,28,29,32);5-8,10-14H,3-4,9H2,1-2H3,(H,28,29,32);3-6,8-12H,2,7H2,1H3,(H,27,28,31).

What are the key properties of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?

6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one has a molecular weight of 1962.07 g/mol, XLogP of 19.49, 28 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3,5-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one;3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 158633963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).