methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate

C33H42N4O4S — CID 165134783

About methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate

methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate (PubChem CID 165134783) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate
• PubChem CID: 165134783
• Molecular Formula: C33H42N4O4S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.29
• IUPAC Name: methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate
• SMILES: CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OCC(C)(C)C(C)(C)C(=O)OC)c(OC)cc23)c1
• InChI: InChI=1S/C33H42N4O4S/c1-20(29-14-23(18-42-29)24-13-11-10-12-22(24)17-34-7)35-30-25-15-27(39-8)28(16-26(25)36-21(2)37-30)41-19-32(3,4)33(5,6)31(38)40-9/h10-16,18,20,34H,17,19H2,1-9H3,(H,35,36,37)
• InChIKey: IQJGZFLDUHIUSK-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate?

The IUPAC name of methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate (CID 165134783) is methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate.

What is the SMILES notation for methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate?

The canonical SMILES for methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate is CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OCC(C)(C)C(C)(C)C(=O)OC)c(OC)cc23)c1.

What is the InChIKey of methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate?

The InChIKey is IQJGZFLDUHIUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-20(29-14-23(18-42-29)24-13-11-10-12-22(24)17-34-7)35-30-25-15-27(39-8)28(16-26(25)36-21(2)37-30)41-19-32(3,4)33(5,6)31(38)40-9/h10-16,18,20,34H,17,19H2,1-9H3,(H,35,36,37).

What are the key properties of methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate?

methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate has a molecular weight of 590.79 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 165134783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).