3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid

C30H36ClFN6O5 — CID 175032610

About 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid

3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid (PubChem CID 175032610) has the molecular formula C30H36ClFN6O5 and a molecular weight of 615.11 g/mol. Its IUPAC name is 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid
• PubChem CID: 175032610
• Molecular Formula: C30H36ClFN6O5
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.24
• IUPAC Name: 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid
• SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(N(c3ccc(F)c(Cl)c3)C(CC(=O)O)CN(C)C)ncnc2cc1OC1CCOC1
• InChI: InChI=1S/C30H36ClFN6O5/c1-36(2)10-5-6-28(39)35-26-14-22-25(15-27(26)43-21-9-11-42-17-21)33-18-34-30(22)38(19-7-8-24(32)23(31)12-19)20(13-29(40)41)16-37(3)4/h5-8,12,14-15,18,20-21H,9-11,13,16-17H2,1-4H3,(H,35,39)(H,40,41)/b6-5+
• InChIKey: IQIVXRKRCBYOEI-AATRIKPKSA-N
• XLogP: 4.19
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	4.19
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 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid?

The IUPAC name of 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid (CID 175032610) is 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid.

What is the SMILES notation for 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid?

The canonical SMILES for 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid is CN(C)C/C=C/C(=O)Nc1cc2c(N(c3ccc(F)c(Cl)c3)C(CC(=O)O)CN(C)C)ncnc2cc1OC1CCOC1.

What is the InChIKey of 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid?

The InChIKey is IQIVXRKRCBYOEI-AATRIKPKSA-N. The full InChI is InChI=1S/C30H36ClFN6O5/c1-36(2)10-5-6-28(39)35-26-14-22-25(15-27(26)43-21-9-11-42-17-21)33-18-34-30(22)38(19-7-8-24(32)23(31)12-19)20(13-29(40)41)16-37(3)4/h5-8,12,14-15,18,20-21H,9-11,13,16-17H2,1-4H3,(H,35,39)(H,40,41)/b6-5+.

What are the key properties of 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid?

3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid has a molecular weight of 615.11 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 175032610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).