(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one

C32H40ClFN6O2 — CID 167578571

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one (PubChem CID 167578571) has the molecular formula C32H40ClFN6O2 and a molecular weight of 595.16 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one
• PubChem CID: 167578571
• Molecular Formula: C32H40ClFN6O2
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.29
• IUPAC Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC(N2CCN(C(C)C)CC2)CC1
• InChI: InChI=1S/C32H40ClFN6O2/c1-22(2)39-13-15-40(16-14-39)25-8-11-38(12-9-25)10-4-5-26(41)17-23-18-27-30(20-31(23)42-3)35-21-36-32(27)37-24-6-7-29(34)28(33)19-24/h4-7,18-22,25H,8-17H2,1-3H3,(H,35,36,37)/b5-4+
• InChIKey: IFSQVWZAXRMFSJ-SNAWJCMRSA-N
• XLogP: 5.33
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one?

The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one (CID 167578571) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one.

What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one?

The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC(N2CCN(C(C)C)CC2)CC1.

What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one?

The InChIKey is IFSQVWZAXRMFSJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H40ClFN6O2/c1-22(2)39-13-15-40(16-14-39)25-8-11-38(12-9-25)10-4-5-26(41)17-23-18-27-30(20-31(23)42-3)35-21-36-32(27)37-24-6-7-29(34)28(33)19-24/h4-7,18-22,25H,8-17H2,1-3H3,(H,35,36,37)/b5-4+.

What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one?

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one has a molecular weight of 595.16 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one is sourced from PubChem (CID 167578571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).