2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide

C29H36ClFN6O4 — CID 10167293

About 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 10167293) has the molecular formula C29H36ClFN6O4 and a molecular weight of 587.10 g/mol. Its IUPAC name is 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 10167293
• Molecular Formula: C29H36ClFN6O4
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.25
• IUPAC Name: 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1CCN(CCCOc2cc(OC3CCOC3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)CC1
• InChI: InChI=1S/C29H36ClFN6O4/c1-35(2)27(38)17-37-10-8-36(9-11-37)7-3-12-40-22-15-25-28(26(16-22)41-21-6-13-39-18-21)29(33-19-32-25)34-20-4-5-24(31)23(30)14-20/h4-5,14-16,19,21H,3,6-13,17-18H2,1-2H3,(H,32,33,34)
• InChIKey: ZUPYBUSTUDADEY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 10167293) is 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(CCCOc2cc(OC3CCOC3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)CC1.

What is the InChIKey of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide?

The InChIKey is ZUPYBUSTUDADEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O4/c1-35(2)27(38)17-37-10-8-36(9-11-37)7-3-12-40-22-15-25-28(26(16-22)41-21-6-13-39-18-21)29(33-19-32-25)34-20-4-5-24(31)23(30)14-20/h4-5,14-16,19,21H,3,6-13,17-18H2,1-2H3,(H,32,33,34).

What are the key properties of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide?

2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 587.10 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 10167293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).