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

C31H32FN9O4 — CID 164870238

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

1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870238) has the molecular formula C31H32FN9O4 and a molecular weight of 613.65 g/mol. Its IUPAC name is 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870238
• Molecular Formula: C31H32FN9O4
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.26
• IUPAC Name: 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(O/C(N)=C/C=N/c5cc(OC)ncn5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C31H32FN9O4/c1-4-30(42)41-11-8-19(9-12-41)39-25-14-21-24(15-26(25)43-2)35-17-38-31(21)40-23-6-5-20(13-22(23)32)45-27(33)7-10-34-28-16-29(44-3)37-18-36-28/h4-7,10,13-19,39H,1,8-9,11-12,33H2,2-3H3,(H,35,38,40)/b27-7+,34-10+
• InChIKey: WKCRXTVAJAQYOX-IVEUXPBHSA-N
• XLogP: 4.49
• TPSA: 162.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
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-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870238) is 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-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-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(O/C(N)=C/C=N/c5cc(OC)ncn5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is WKCRXTVAJAQYOX-IVEUXPBHSA-N. The full InChI is InChI=1S/C31H32FN9O4/c1-4-30(42)41-11-8-19(9-12-41)39-25-14-21-24(15-26(25)43-2)35-17-38-31(21)40-23-6-5-20(13-22(23)32)45-27(33)7-10-34-28-16-29(44-3)37-18-36-28/h4-7,10,13-19,39H,1,8-9,11-12,33H2,2-3H3,(H,35,38,40)/b27-7+,34-10+.

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

1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 613.65 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).