N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal

C35H42FN7O4 — CID 164870046

About N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal

N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal (PubChem CID 164870046) has the molecular formula C35H42FN7O4 and a molecular weight of 643.76 g/mol. Its IUPAC name is N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal.

Molecular Properties

• Compound Name: N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal
• PubChem CID: 164870046
• Molecular Formula: C35H42FN7O4
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.33
• IUPAC Name: N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal
• SMILES: C=CC=O.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCC(N(C)C)C5)c4)cc3F)c2cc1OC1CCN(C)CC1
• InChI: InChI=1S/C32H38FN7O3.C3H4O/c1-38(2)21-8-14-40(19-21)31-16-24(7-11-34-31)42-23-5-6-27(26(33)15-23)37-32-25-17-30(43-22-9-12-39(3)13-10-22)29(41-4)18-28(25)35-20-36-32;1-2-3-4/h5-7,11,15-18,20-22H,8-10,12-14,19H2,1-4H3,(H,35,36,37);2-3H,1H2
• InChIKey: IMIICYGEUVYKEX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 105.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal?

The IUPAC name of N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal (CID 164870046) is N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal.

What is the SMILES notation for N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal?

The canonical SMILES for N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal is C=CC=O.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCC(N(C)C)C5)c4)cc3F)c2cc1OC1CCN(C)CC1.

What is the InChIKey of N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal?

The InChIKey is IMIICYGEUVYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O3.C3H4O/c1-38(2)21-8-14-40(19-21)31-16-24(7-11-34-31)42-23-5-6-27(26(33)15-23)37-32-25-17-30(43-22-9-12-39(3)13-10-22)29(41-4)18-28(25)35-20-36-32;1-2-3-4/h5-7,11,15-18,20-22H,8-10,12-14,19H2,1-4H3,(H,35,36,37);2-3H,1H2.

What are the key properties of N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal?

N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal has a molecular weight of 643.76 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluorophenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;prop-2-enal is sourced from PubChem (CID 164870046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).