6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

C27H29F3N4O2S — CID 135336862

About 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 135336862) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
• PubChem CID: 135336862
• Molecular Formula: C27H29F3N4O2S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)CC(F)(F)F)s3)c2cc1OC
• InChI: InChI=1S/C27H29F3N4O2S/c1-16(31-26-20-12-22(35-4)23(36-5)13-21(20)32-17(2)33-26)24-10-11-25(37-24)19-9-7-6-8-18(19)14-34(3)15-27(28,29)30/h6-13,16H,14-15H2,1-5H3,(H,31,32,33)
• InChIKey: NKABNARNBNRPKL-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?

The IUPAC name of 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) is 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?

The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)CC(F)(F)F)s3)c2cc1OC.

What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?

The InChIKey is NKABNARNBNRPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-16(31-26-20-12-22(35-4)23(36-5)13-21(20)32-17(2)33-26)24-10-11-25(37-24)19-9-7-6-8-18(19)14-34(3)15-27(28,29)30/h6-13,16H,14-15H2,1-5H3,(H,31,32,33).

What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?

6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 530.62 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 135336862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).