1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C34H38FN7O3 — CID 164869979

About 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869979) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869979
• Molecular Formula: C34H38FN7O3
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.30
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC[C@H](C)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C34H38FN7O3/c1-4-33(43)41-14-10-23(11-15-41)39-30-18-26-29(19-31(30)44-3)37-21-38-34(26)40-28-8-7-24(16-27(28)35)45-25-9-12-36-32(17-25)42-13-5-6-22(2)20-42/h4,7-9,12,16-19,21-23,39H,1,5-6,10-11,13-15,20H2,2-3H3,(H,37,38,40)/t22-/m0/s1
• InChIKey: KRHJXFZAUZCDOA-QFIPXVFZSA-N
• XLogP: 6.53
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869979) is 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC[C@H](C)C6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is KRHJXFZAUZCDOA-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-4-33(43)41-14-10-23(11-15-41)39-30-18-26-29(19-31(30)44-3)37-21-38-34(26)40-28-8-7-24(16-27(28)35)45-25-9-12-36-32(17-25)42-13-5-6-22(2)20-42/h4,7-9,12,16-19,21-23,39H,1,5-6,10-11,13-15,20H2,2-3H3,(H,37,38,40)/t22-/m0/s1.

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 611.72 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[2-[(3S)-3-methylpiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).