[3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate

C26H25ClFN7O5 — CID 146291932

About [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate

[3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate (PubChem CID 146291932) has the molecular formula C26H25ClFN7O5 and a molecular weight of 569.98 g/mol. Its IUPAC name is [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate.

Molecular Properties

• Compound Name: [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate
• PubChem CID: 146291932
• Molecular Formula: C26H25ClFN7O5
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.16
• IUPAC Name: [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate
• SMILES: COc1cc2ncnc(Nc3ccc(Oc4nn(OC(C)=O)cc4F)cc3Cl)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C26H25ClFN7O5/c1-15(36)40-35-13-19(28)26(33-35)39-16-7-8-20(18(27)10-16)32-25-17-11-22(31-24(37)6-5-9-34(2)3)23(38-4)12-21(17)29-14-30-25/h5-8,10-14H,9H2,1-4H3,(H,31,37)(H,29,30,32)/b6-5+
• InChIKey: MMWOUTASQMGNCQ-AATRIKPKSA-N
• XLogP: 4.19
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate?

The IUPAC name of [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate (CID 146291932) is [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate.

What is the SMILES notation for [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate?

The canonical SMILES for [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate is COc1cc2ncnc(Nc3ccc(Oc4nn(OC(C)=O)cc4F)cc3Cl)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate?

The InChIKey is MMWOUTASQMGNCQ-AATRIKPKSA-N. The full InChI is InChI=1S/C26H25ClFN7O5/c1-15(36)40-35-13-19(28)26(33-35)39-16-7-8-20(18(27)10-16)32-25-17-11-22(31-24(37)6-5-9-34(2)3)23(38-4)12-21(17)29-14-30-25/h5-8,10-14H,9H2,1-4H3,(H,31,37)(H,29,30,32)/b6-5+.

What are the key properties of [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate?

[3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate has a molecular weight of 569.98 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate is sourced from PubChem (CID 146291932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).