1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C30H29FN8O5 — CID 164869914

About 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 164869914) has the molecular formula C30H29FN8O5 and a molecular weight of 600.61 g/mol. Its IUPAC name is 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869914
• Molecular Formula: C30H29FN8O5
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(O/C(N)=C/C=N/c5cnc(OC)nc5)cc4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C30H29FN8O5/c1-4-28(40)39-10-8-20(16-39)43-26-12-21-24(13-25(26)41-2)36-17-37-29(21)38-23-6-5-19(11-22(23)31)44-27(32)7-9-33-18-14-34-30(42-3)35-15-18/h4-7,9,11-15,17,20H,1,8,10,16,32H2,2-3H3,(H,36,37,38)/b27-7+,33-9+
• InChIKey: UBEFXWFFZVHJQL-NSJQZHEPSA-N
• XLogP: 4.07
• TPSA: 159.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 164869914) is 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(O/C(N)=C/C=N/c5cnc(OC)nc5)cc4F)ncnc3cc2OC)C1.

What is the InChIKey of 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is UBEFXWFFZVHJQL-NSJQZHEPSA-N. The full InChI is InChI=1S/C30H29FN8O5/c1-4-28(40)39-10-8-20(16-39)43-26-12-21-24(13-25(26)41-2)36-17-37-29(21)38-23-6-5-19(11-22(23)31)44-27(32)7-9-33-18-14-34-30(42-3)35-15-18/h4-7,9,11-15,17,20H,1,8,10,16,32H2,2-3H3,(H,36,37,38)/b27-7+,33-9+.

What are the key properties of 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 600.61 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).