tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate

C30H39N5O5 — CID 70039628

About tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate

tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate (PubChem CID 70039628) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate
• PubChem CID: 70039628
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate
• SMILES: COc1cc2ncnc(NC(C)c3ccccc3)c2cc1NC(=O)C=CCN(CC(=O)OC(C)(C)C)CC(C)O
• InChI: InChI=1S/C30H39N5O5/c1-20(36)17-35(18-28(38)40-30(3,4)5)14-10-13-27(37)34-25-15-23-24(16-26(25)39-6)31-19-32-29(23)33-21(2)22-11-8-7-9-12-22/h7-13,15-16,19-21,36H,14,17-18H2,1-6H3,(H,34,37)(H,31,32,33)
• InChIKey: YDTFXOAPNNNWAW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
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 tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate?

The IUPAC name of tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate (CID 70039628) is tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate is COc1cc2ncnc(NC(C)c3ccccc3)c2cc1NC(=O)C=CCN(CC(=O)OC(C)(C)C)CC(C)O.

What is the InChIKey of tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate?

The InChIKey is YDTFXOAPNNNWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-20(36)17-35(18-28(38)40-30(3,4)5)14-10-13-27(37)34-25-15-23-24(16-26(25)39-6)31-19-32-29(23)33-21(2)22-11-8-7-9-12-22/h7-13,15-16,19-21,36H,14,17-18H2,1-6H3,(H,34,37)(H,31,32,33).

What are the key properties of tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate?

tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate has a molecular weight of 549.67 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate is sourced from PubChem (CID 70039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).