1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C33H33FN8O3 — CID 172526426

About 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172526426) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172526426
• Molecular Formula: C33H33FN8O3
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.27
• IUPAC Name: 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6ccc(C)nc6)n5)cc4F)ncnc3cc2OCC)CC1
• InChI: InChI=1S/C33H33FN8O3/c1-4-32(43)41-13-10-22(11-14-41)38-29-17-25-28(18-30(29)44-5-2)36-20-37-33(25)39-27-9-8-24(16-26(27)34)45-31-12-15-42(40-31)23-7-6-21(3)35-19-23/h4,6-9,12,15-20,22,38H,1,5,10-11,13-14H2,2-3H3,(H,36,37,39)
• InChIKey: XXXVEWUWYRMHEM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.18
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-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 172526426) is 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6ccc(C)nc6)n5)cc4F)ncnc3cc2OCC)CC1.

What is the InChIKey of 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XXXVEWUWYRMHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-4-32(43)41-13-10-22(11-14-41)38-29-17-25-28(18-30(29)44-5-2)36-20-37-33(25)39-27-9-8-24(16-26(27)34)45-31-12-15-42(40-31)23-7-6-21(3)35-19-23/h4,6-9,12,15-20,22,38H,1,5,10-11,13-14H2,2-3H3,(H,36,37,39).

What are the key properties of 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 608.68 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172526426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).