4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one

C27H34BrN6O4P — CID 173278934

About 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one

4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 173278934) has the molecular formula C27H34BrN6O4P and a molecular weight of 617.49 g/mol. Its IUPAC name is 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one
• PubChem CID: 173278934
• Molecular Formula: C27H34BrN6O4P
• Molecular Weight: 617.49 g/mol
• Exact Mass: 616.16
• IUPAC Name: 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one
• SMILES: CCOP(=O)(CN1CCN(C(=O)C=CCNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1)OCC
• InChI: InChI=1S/C27H34BrN6O4P/c1-3-37-39(36,38-4-2)20-33-13-15-34(16-14-33)26(35)9-6-12-29-22-10-11-25-24(18-22)27(31-19-30-25)32-23-8-5-7-21(28)17-23/h5-11,17-19,29H,3-4,12-16,20H2,1-2H3,(H,30,31,32)
• InChIKey: GNZGGEGKFPQNEY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one?

The IUPAC name of 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one (CID 173278934) is 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one is CCOP(=O)(CN1CCN(C(=O)C=CCNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1)OCC.

What is the InChIKey of 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one?

The InChIKey is GNZGGEGKFPQNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN6O4P/c1-3-37-39(36,38-4-2)20-33-13-15-34(16-14-33)26(35)9-6-12-29-22-10-11-25-24(18-22)27(31-19-30-25)32-23-8-5-7-21(28)17-23/h5-11,17-19,29H,3-4,12-16,20H2,1-2H3,(H,30,31,32).

What are the key properties of 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one?

4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 617.49 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-1-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 173278934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).