1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C34H37FN6O6 — CID 164870295

About 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 164870295) has the molecular formula C34H37FN6O6 and a molecular weight of 644.70 g/mol. Its IUPAC name is 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870295
• Molecular Formula: C34H37FN6O6
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.28
• IUPAC Name: 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H](OC)[C@H](OC)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C34H37FN6O6/c1-5-33(42)40-12-9-21(10-13-40)47-29-16-24-27(17-28(29)43-2)37-20-38-34(24)39-26-7-6-22(14-25(26)35)46-23-8-11-36-32(15-23)41-18-30(44-3)31(19-41)45-4/h5-8,11,14-17,20-21,30-31H,1,9-10,12-13,18-19H2,2-4H3,(H,37,38,39)/t30-,31+
• InChIKey: INSBSNFASGMCTA-QRRGNZNSSA-N
• XLogP: 5.11
• TPSA: 120.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 164870295) is 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H](OC)[C@H](OC)C6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is INSBSNFASGMCTA-QRRGNZNSSA-N. The full InChI is InChI=1S/C34H37FN6O6/c1-5-33(42)40-12-9-21(10-13-40)47-29-16-24-27(17-28(29)43-2)37-20-38-34(24)39-26-7-6-22(14-25(26)35)46-23-8-11-36-32(15-23)41-18-30(44-3)31(19-41)45-4/h5-8,11,14-17,20-21,30-31H,1,9-10,12-13,18-19H2,2-4H3,(H,37,38,39)/t30-,31+.

What are the key properties of 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 644.70 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).