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

C32H29FN6O4S — CID 153388271

About 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 153388271) has the molecular formula C32H29FN6O4S and a molecular weight of 612.69 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 153388271
• Molecular Formula: C32H29FN6O4S
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.20
• IUPAC Name: 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(C)nc6)cs5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H29FN6O4S/c1-4-30(40)39-11-9-21(10-12-39)42-29-14-23-26(15-28(29)41-3)35-18-36-31(23)37-25-8-7-22(13-24(25)33)43-32-38-27(17-44-32)20-6-5-19(2)34-16-20/h4-8,13-18,21H,1,9-12H2,2-3H3,(H,35,36,37)
• InChIKey: RXIRUWJOIKBGNN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
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-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 153388271) is 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(C)nc6)cs5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is RXIRUWJOIKBGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O4S/c1-4-30(40)39-11-9-21(10-12-39)42-29-14-23-26(15-28(29)41-3)35-18-36-31(23)37-25-8-7-22(13-24(25)33)43-32-38-27(17-44-32)20-6-5-19(2)34-16-20/h4-8,13-18,21H,1,9-12H2,2-3H3,(H,35,36,37).

What are the key properties of 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 612.69 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-4-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153388271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).