(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide

C46H53Cl2F2N11O5 — CID 87764939

About (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide (PubChem CID 87764939) has the molecular formula C46H53Cl2F2N11O5 and a molecular weight of 948.90 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide
• PubChem CID: 87764939
• Molecular Formula: C46H53Cl2F2N11O5
• Molecular Weight: 948.90 g/mol
• Exact Mass: 947.36
• IUPAC Name: (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C(C)=N/CCN(C)C
• InChI: InChI=1S/C23H26ClFN6O2.C23H27ClFN5O3/c1-14(26-8-9-31(2)3)23(32)27-12-15-10-16-19(11-20(15)33-4)28-13-29-22(16)30-18-7-5-6-17(24)21(18)25;1-14(23(31)32)30(9-8-29(2)3)12-15-10-16-19(11-20(15)33-4)26-13-27-22(16)28-18-7-5-6-17(24)21(18)25/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,27,32)(H,28,29,30);5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,31,32)(H,26,27,28)/b26-14+;/t;14-/m.0/s1
• InChIKey: VSYRGSNCUUZWRL-FTAKFTFASA-N
• XLogP: 7.82
• TPSA: 182.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.90
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide?

The IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide (CID 87764939) is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide.

What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide?

The canonical SMILES for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C(C)=N/CCN(C)C.

What is the InChIKey of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide?

The InChIKey is VSYRGSNCUUZWRL-FTAKFTFASA-N. The full InChI is InChI=1S/C23H26ClFN6O2.C23H27ClFN5O3/c1-14(26-8-9-31(2)3)23(32)27-12-15-10-16-19(11-20(15)33-4)28-13-29-22(16)30-18-7-5-6-17(24)21(18)25;1-14(23(31)32)30(9-8-29(2)3)12-15-10-16-19(11-20(15)33-4)26-13-27-22(16)28-18-7-5-6-17(24)21(18)25/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,27,32)(H,28,29,30);5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,31,32)(H,26,27,28)/b26-14+;/t;14-/m.0/s1.

What are the key properties of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide?

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide has a molecular weight of 948.90 g/mol, XLogP of 7.82, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[2-(dimethylamino)ethyl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[2-(dimethylamino)ethylimino]propanamide is sourced from PubChem (CID 87764939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).