N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide

C27H29FN4O4S — CID 135337195

IUPACN-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1cc(F)ccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIInChI=1S/C27H29FN4O4S/c1-15(30-27-20-11-22(35-4)23(36-5)12-21(20)31-16(2)32-27)24-8-9-25(37-24)19-7-6-18(28)10-17(19)13-29-26(33)14-34-3/h6-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,31,32)
InChIKeyIVKKYSGRSWHKHW-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.26
Rot. Bonds10

About N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide

N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide (PubChem CID 135337195) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide
PubChem CID135337195
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC NameN-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1cc(F)ccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIInChI=1S/C27H29FN4O4S/c1-15(30-27-20-11-22(35-4)23(36-5)12-21(20)31-16(2)32-27)24-8-9-25(37-24)19-7-6-18(28)10-17(19)13-29-26(33)14-34-3/h6-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,31,32)
InChIKeyIVKKYSGRSWHKHW-UHFFFAOYSA-N
XLogP5.26
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide
CID 142432858
1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone
CID 164824050
2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide
CID 142432734
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
1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid
CID 135336534
2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide
CID 154032227
6,7-dimethoxy-2-methyl-N-[(1S)-1-(5-phenylthiophen-2-yl)ethyl]quinazolin-4-amine
CID 164824073
6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336862
6,7-dimethoxy-2-methyl-N-[1-[5-[2-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336409
1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one
CID 167649718
[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]boronic acid
CID 142432868
6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336448

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide (CID 135337195) is N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide is COCC(=O)NCc1cc(F)ccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1.
What is the InChIKey of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide?
The InChIKey is IVKKYSGRSWHKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-15(30-27-20-11-22(35-4)23(36-5)12-21(20)31-16(2)32-27)24-8-9-25(37-24)19-7-6-18(28)10-17(19)13-29-26(33)14-34-3/h6-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide?
N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide has a molecular weight of 524.62 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]-5-fluorophenyl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 135337195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).