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

C32H27F4N7O3S — CID 164869796

About 1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869796) has the molecular formula C32H27F4N7O3S and a molecular weight of 665.67 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869796
• Molecular Formula: C32H27F4N7O3S
• Molecular Weight: 665.67 g/mol
• Exact Mass: 665.18
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-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(-c6nc(C(F)(F)F)cs6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H27F4N7O3S/c1-3-29(44)43-10-7-18(8-11-43)40-25-14-21-24(15-27(25)45-2)38-17-39-30(21)41-23-5-4-19(12-22(23)33)46-20-6-9-37-26(13-20)31-42-28(16-47-31)32(34,35)36/h3-6,9,12-18,40H,1,7-8,10-11H2,2H3,(H,38,39,41)
• InChIKey: PAWBZKYJPRPIDP-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
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-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869796) is 1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-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(-c6nc(C(F)(F)F)cs6)c5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is PAWBZKYJPRPIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N7O3S/c1-3-29(44)43-10-7-18(8-11-43)40-25-14-21-24(15-27(25)45-2)38-17-39-30(21)41-23-5-4-19(12-22(23)33)46-20-6-9-37-26(13-20)31-42-28(16-47-31)32(34,35)36/h3-6,9,12-18,40H,1,7-8,10-11H2,2H3,(H,38,39,41).

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 665.67 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).