1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C33H37FN8O3 — CID 164870138

About 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870138) has the molecular formula C33H37FN8O3 and a molecular weight of 612.71 g/mol. Its IUPAC name is 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870138
• Molecular Formula: C33H37FN8O3
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.30
• IUPAC Name: 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC(N)CC6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H37FN8O3/c1-3-32(43)42-14-9-22(10-15-42)39-29-18-25-28(19-30(29)44-2)37-20-38-33(25)40-27-5-4-23(16-26(27)34)45-24-6-11-36-31(17-24)41-12-7-21(35)8-13-41/h3-6,11,16-22,39H,1,7-10,12-15,35H2,2H3,(H,37,38,40)
• InChIKey: BFRLHUPVXWZIMZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870138) is 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC(N)CC6)c5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is BFRLHUPVXWZIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O3/c1-3-32(43)42-14-9-22(10-15-42)39-29-18-25-28(19-30(29)44-2)37-20-38-33(25)40-27-5-4-23(16-26(27)34)45-24-6-11-36-31(17-24)41-12-7-21(35)8-13-41/h3-6,11,16-22,39H,1,7-10,12-15,35H2,2H3,(H,37,38,40).

What are the key properties of 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 612.71 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).