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

C32H34FN7O5S — CID 164870122

About 1-[4-[[4-[2-fluoro-4-[[2-(3-methylsulfonylazetidin-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-methylsulfonylazetidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870122) has the molecular formula C32H34FN7O5S and a molecular weight of 647.73 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-(3-methylsulfonylazetidin-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-methylsulfonylazetidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870122
• Molecular Formula: C32H34FN7O5S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.23
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-(3-methylsulfonylazetidin-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(S(C)(=O)=O)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H34FN7O5S/c1-4-31(41)39-11-8-20(9-12-39)37-28-15-24-27(16-29(28)44-2)35-19-36-32(24)38-26-6-5-21(13-25(26)33)45-22-7-10-34-30(14-22)40-17-23(18-40)46(3,42)43/h4-7,10,13-16,19-20,23,37H,1,8-9,11-12,17-18H2,2-3H3,(H,35,36,38)
• InChIKey: SZLOGXKRCHGDCB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methylsulfonylazetidin-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-methylsulfonylazetidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870122) is 1-[4-[[4-[2-fluoro-4-[[2-(3-methylsulfonylazetidin-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-methylsulfonylazetidin-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-methylsulfonylazetidin-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(S(C)(=O)=O)C6)c5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is SZLOGXKRCHGDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O5S/c1-4-31(41)39-11-8-20(9-12-39)37-28-15-24-27(16-29(28)44-2)35-19-36-32(24)38-26-6-5-21(13-25(26)33)45-22-7-10-34-30(14-22)40-17-23(18-40)46(3,42)43/h4-7,10,13-16,19-20,23,37H,1,8-9,11-12,17-18H2,2-3H3,(H,35,36,38).

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-(3-methylsulfonylazetidin-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-methylsulfonylazetidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 647.73 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).