1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H29FN8O3 — CID 164870293

About 1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-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-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870293) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-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-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870293
• Molecular Formula: C32H29FN8O3
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.23
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-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(-c6cncnc6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H29FN8O3/c1-3-31(42)41-10-7-21(8-11-41)39-29-14-24-28(15-30(29)43-2)37-19-38-32(24)40-26-5-4-22(12-25(26)33)44-23-6-9-36-27(13-23)20-16-34-18-35-17-20/h3-6,9,12-19,21,39H,1,7-8,10-11H2,2H3,(H,37,38,40)
• InChIKey: ZRSFHTKDDNKARB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 127.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.75
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-pyrimidin-5-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-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870293) is 1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-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(-c6cncnc6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZRSFHTKDDNKARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-3-31(42)41-10-7-21(8-11-41)39-29-14-24-28(15-30(29)43-2)37-19-38-32(24)40-26-5-4-22(12-25(26)33)44-23-6-9-36-27(13-23)20-16-34-18-35-17-20/h3-6,9,12-19,21,39H,1,7-8,10-11H2,2H3,(H,37,38,40).

What are the key properties of 1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-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-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 592.64 g/mol, XLogP of 5.75, 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-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).