1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H31F4N7O4 — CID 172526402

About 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172526402) has the molecular formula C32H31F4N7O4 and a molecular weight of 653.64 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172526402
• Molecular Formula: C32H31F4N7O4
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.24
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CC(O)(C(F)(F)F)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H31F4N7O4/c1-3-29(44)42-10-7-19(8-11-42)40-26-14-22-25(15-27(26)46-2)38-18-39-30(22)41-24-5-4-20(12-23(24)33)47-21-6-9-37-28(13-21)43-16-31(45,17-43)32(34,35)36/h3-6,9,12-15,18-19,40,45H,1,7-8,10-11,16-17H2,2H3,(H,38,39,41)
• InChIKey: SRRDGSBOTUQRGT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 172526402) is 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CC(O)(C(F)(F)F)C6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SRRDGSBOTUQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N7O4/c1-3-29(44)42-10-7-19(8-11-42)40-26-14-22-25(15-27(26)46-2)38-18-39-30(22)41-24-5-4-20(12-23(24)33)47-21-6-9-37-28(13-21)43-16-31(45,17-43)32(34,35)36/h3-6,9,12-15,18-19,40,45H,1,7-8,10-11,16-17H2,2H3,(H,38,39,41).

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 653.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172526402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).