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

C29H36N6O4 — CID 22270177

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

ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate (PubChem CID 22270177) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
• PubChem CID: 22270177
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(CC(=O)OCC)CC1
• InChI: InChI=1S/C29H36N6O4/c1-4-27(36)33-25-17-23-24(30-20-31-29(23)32-22-9-6-8-21(3)16-22)18-26(25)39-15-7-10-34-11-13-35(14-12-34)19-28(37)38-5-2/h4,6,8-9,16-18,20H,1,5,7,10-15,19H2,2-3H3,(H,33,36)(H,30,31,32)
• InChIKey: FMANPQBUVKTDDA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.76
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 ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate (CID 22270177) is ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate.

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

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

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

The InChIKey is FMANPQBUVKTDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-4-27(36)33-25-17-23-24(30-20-31-29(23)32-22-9-6-8-21(3)16-22)18-26(25)39-15-7-10-34-11-13-35(14-12-34)19-28(37)38-5-2/h4,6,8-9,16-18,20H,1,5,7,10-15,19H2,2-3H3,(H,33,36)(H,30,31,32).

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

ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate has a molecular weight of 532.65 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22270177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).