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

C35H40FN7O4 — CID 172526386

About 1-[4-[[4-[2-fluoro-4-[[2-(4-hydroxy-3,3-dimethylpiperidin-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-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172526386) has the molecular formula C35H40FN7O4 and a molecular weight of 641.75 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-(4-hydroxy-3,3-dimethylpiperidin-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-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172526386
• Molecular Formula: C35H40FN7O4
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.31
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-(4-hydroxy-3,3-dimethylpiperidin-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(N6CCC(O)C(C)(C)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C35H40FN7O4/c1-5-33(45)42-13-9-22(10-14-42)40-29-18-25-28(19-30(29)46-4)38-21-39-34(25)41-27-7-6-23(16-26(27)36)47-24-8-12-37-32(17-24)43-15-11-31(44)35(2,3)20-43/h5-8,12,16-19,21-22,31,40,44H,1,9-11,13-15,20H2,2-4H3,(H,38,39,41)
• InChIKey: DWJWUSMVTIRKFM-UHFFFAOYSA-N
• XLogP: 5.89
• 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	641.75
LogP ≤ 5	5.89
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-(4-hydroxy-3,3-dimethylpiperidin-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-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 172526386) is 1-[4-[[4-[2-fluoro-4-[[2-(4-hydroxy-3,3-dimethylpiperidin-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-(4-hydroxy-3,3-dimethylpiperidin-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-(4-hydroxy-3,3-dimethylpiperidin-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(N6CCC(O)C(C)(C)C6)c5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is DWJWUSMVTIRKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O4/c1-5-33(45)42-13-9-22(10-14-42)40-29-18-25-28(19-30(29)46-4)38-21-39-34(25)41-27-7-6-23(16-26(27)36)47-24-8-12-37-32(17-24)43-15-11-31(44)35(2,3)20-43/h5-8,12,16-19,21-22,31,40,44H,1,9-11,13-15,20H2,2-4H3,(H,38,39,41).

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-(4-hydroxy-3,3-dimethylpiperidin-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-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 641.75 g/mol, XLogP of 5.89, 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-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172526386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).