butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate

C30H37BrN6O4 — CID 54550187

About butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate

butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate (PubChem CID 54550187) has the molecular formula C30H37BrN6O4 and a molecular weight of 625.57 g/mol. Its IUPAC name is butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
• PubChem CID: 54550187
• Molecular Formula: C30H37BrN6O4
• Molecular Weight: 625.57 g/mol
• Exact Mass: 624.21
• IUPAC Name: butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(CC(=O)OCCCC)CC1
• InChI: InChI=1S/C30H37BrN6O4/c1-3-5-15-41-29(39)20-37-13-11-36(12-14-37)10-7-16-40-27-19-25-24(18-26(27)35-28(38)4-2)30(33-21-32-25)34-23-9-6-8-22(31)17-23/h4,6,8-9,17-19,21H,2-3,5,7,10-16,20H2,1H3,(H,35,38)(H,32,33,34)
• InChIKey: ZJIQCXFRMJFNBW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate?

The IUPAC name of butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate (CID 54550187) is butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate.

What is the SMILES notation for butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate?

The canonical SMILES for butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(CC(=O)OCCCC)CC1.

What is the InChIKey of butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate?

The InChIKey is ZJIQCXFRMJFNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN6O4/c1-3-5-15-41-29(39)20-37-13-11-36(12-14-37)10-7-16-40-27-19-25-24(18-26(27)35-28(38)4-2)30(33-21-32-25)34-23-9-6-8-22(31)17-23/h4,6,8-9,17-19,21H,2-3,5,7,10-16,20H2,1H3,(H,35,38)(H,32,33,34).

What are the key properties of butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate?

butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate has a molecular weight of 625.57 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 54550187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).