1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C33H34FN7O4 — CID 164869786

About 1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869786) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869786
• Molecular Formula: C33H34FN7O4
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.27
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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(N6CC7C[C@H]6CO7)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H34FN7O4/c1-3-32(42)40-10-7-20(8-11-40)38-29-15-25-28(16-30(29)43-2)36-19-37-33(25)39-27-5-4-22(13-26(27)34)45-23-6-9-35-31(14-23)41-17-24-12-21(41)18-44-24/h3-6,9,13-16,19-21,24,38H,1,7-8,10-12,17-18H2,2H3,(H,36,37,39)/t21-,24?/m0/s1
• InChIKey: SBPBYUZTQBOSFW-XEGCMXMBSA-N
• XLogP: 5.27
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	5.27
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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869786) is 1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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(N6CC7C[C@H]6CO7)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SBPBYUZTQBOSFW-XEGCMXMBSA-N. The full InChI is InChI=1S/C33H34FN7O4/c1-3-32(42)40-10-7-20(8-11-40)38-29-15-25-28(16-30(29)43-2)36-19-37-33(25)39-27-5-4-22(13-26(27)34)45-23-6-9-35-31(14-23)41-17-24-12-21(41)18-44-24/h3-6,9,13-16,19-21,24,38H,1,7-8,10-12,17-18H2,2H3,(H,36,37,39)/t21-,24?/m0/s1.

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 611.68 g/mol, XLogP of 5.27, 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-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).