methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide

C31H40N6O5S — CID 174217422

About methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide

methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide (PubChem CID 174217422) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide
• PubChem CID: 174217422
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide
• SMILES: CNCC(=O)NC.COC(=O)CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
• InChI: InChI=1S/C27H30N4O4S.C4H10N2O/c1-16(29-27-20-12-22(33-3)23(34-4)13-21(20)30-17(2)31-27)24-10-11-25(36-24)19-9-7-6-8-18(19)14-28-15-26(32)35-5;1-5-3-4(7)6-2/h6-13,16,28H,14-15H2,1-5H3,(H,29,30,31);5H,3H2,1-2H3,(H,6,7)
• InChIKey: HTMFEMKSZOPNNV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 135.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide?

The IUPAC name of methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide (CID 174217422) is methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide.

What is the SMILES notation for methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide?

The canonical SMILES for methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide is CNCC(=O)NC.COC(=O)CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1.

What is the InChIKey of methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide?

The InChIKey is HTMFEMKSZOPNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S.C4H10N2O/c1-16(29-27-20-12-22(33-3)23(34-4)13-21(20)30-17(2)31-27)24-10-11-25(36-24)19-9-7-6-8-18(19)14-28-15-26(32)35-5;1-5-3-4(7)6-2/h6-13,16,28H,14-15H2,1-5H3,(H,29,30,31);5H,3H2,1-2H3,(H,6,7).

What are the key properties of methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide?

methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide has a molecular weight of 608.77 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 174217422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).