tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate

C31H35N5O5 — CID 59382772

About tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate (PubChem CID 59382772) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
• PubChem CID: 59382772
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)C=C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
• InChI: InChI=1S/C31H35N5O5/c1-6-21-8-7-9-23(16-21)34-29-24-18-26(27(40-15-14-39-5)19-25(24)32-20-33-29)35-28(37)17-22-10-12-36(13-11-22)30(38)41-31(2,3)4/h1,7-9,16-20H,10-15H2,2-5H3,(H,35,37)(H,32,33,34)
• InChIKey: PYAYMPDQMYBGTG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate (CID 59382772) is tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)C=C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1.

What is the InChIKey of tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?

The InChIKey is PYAYMPDQMYBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-6-21-8-7-9-23(16-21)34-29-24-18-26(27(40-15-14-39-5)19-25(24)32-20-33-29)35-28(37)17-22-10-12-36(13-11-22)30(38)41-31(2,3)4/h1,7-9,16-20H,10-15H2,2-5H3,(H,35,37)(H,32,33,34).

What are the key properties of tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?

tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 59382772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).