1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C31H32ClN5O5 — CID 168968471

About 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 168968471) has the molecular formula C31H32ClN5O5 and a molecular weight of 590.08 g/mol. Its IUPAC name is 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 168968471
• Molecular Formula: C31H32ClN5O5
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.21
• IUPAC Name: 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(Oc5ncccc5Cl)ccc4C(C)(C)O)ncnc3cc2OC)CC1
• InChI: InChI=1S/C31H32ClN5O5/c1-5-28(38)37-13-10-19(11-14-37)41-27-16-21-24(17-26(27)40-4)34-18-35-29(21)36-25-15-20(8-9-22(25)31(2,3)39)42-30-23(32)7-6-12-33-30/h5-9,12,15-19,39H,1,10-11,13-14H2,2-4H3,(H,34,35,36)
• InChIKey: OODFMRLOXQJBBX-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	6.01
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-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 168968471) is 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(Oc5ncccc5Cl)ccc4C(C)(C)O)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is OODFMRLOXQJBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O5/c1-5-28(38)37-13-10-19(11-14-37)41-27-16-21-24(17-26(27)40-4)34-18-35-29(21)36-25-15-20(8-9-22(25)31(2,3)39)42-30-23(32)7-6-12-33-30/h5-9,12,15-19,39H,1,10-11,13-14H2,2-4H3,(H,34,35,36).

What are the key properties of 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 590.08 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168968471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).