6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide

C37H49FN8O5Si — CID 175582066

About 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide

6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide (PubChem CID 175582066) has the molecular formula C37H49FN8O5Si and a molecular weight of 732.93 g/mol. Its IUPAC name is 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
• PubChem CID: 175582066
• Molecular Formula: C37H49FN8O5Si
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.36
• IUPAC Name: 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
• SMILES: CC(C)(C)[Si](F)(c1ccc(C(=O)NCC(N)C(=O)NCCCOc2ccc3ncnc(C(=O)NCC(=O)N4CCCC4C#N)c3c2)cc1)C(C)(C)C
• InChI: InChI=1S/C37H49FN8O5Si/c1-36(2,3)52(38,37(4,5)6)27-13-10-24(11-14-27)33(48)42-21-29(40)34(49)41-16-8-18-51-26-12-15-30-28(19-26)32(45-23-44-30)35(50)43-22-31(47)46-17-7-9-25(46)20-39/h10-15,19,23,25,29H,7-9,16-18,21-22,40H2,1-6H3,(H,41,49)(H,42,48)(H,43,50)
• InChIKey: BIGRPTAFUSGGML-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 192.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide?

The IUPAC name of 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide (CID 175582066) is 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide.

What is the SMILES notation for 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide?

The canonical SMILES for 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide is CC(C)(C)[Si](F)(c1ccc(C(=O)NCC(N)C(=O)NCCCOc2ccc3ncnc(C(=O)NCC(=O)N4CCCC4C#N)c3c2)cc1)C(C)(C)C.

What is the InChIKey of 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide?

The InChIKey is BIGRPTAFUSGGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN8O5Si/c1-36(2,3)52(38,37(4,5)6)27-13-10-24(11-14-27)33(48)42-21-29(40)34(49)41-16-8-18-51-26-12-15-30-28(19-26)32(45-23-44-30)35(50)43-22-31(47)46-17-7-9-25(46)20-39/h10-15,19,23,25,29H,7-9,16-18,21-22,40H2,1-6H3,(H,41,49)(H,42,48)(H,43,50).

What are the key properties of 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide?

6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide has a molecular weight of 732.93 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]propoxy]-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide is sourced from PubChem (CID 175582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).