7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine

C26H20BrClF3N5O2S — CID 154957145

About 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine

7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 154957145) has the molecular formula C26H20BrClF3N5O2S and a molecular weight of 638.90 g/mol. Its IUPAC name is 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 154957145
• Molecular Formula: C26H20BrClF3N5O2S
• Molecular Weight: 638.90 g/mol
• Exact Mass: 637.02
• IUPAC Name: 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine
• SMILES: COc1ccc(CNc2nc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)c3scc(Br)c3n2)cc1
• InChI: InChI=1S/C26H20BrClF3N5O2S/c1-14-9-10-36(35-14)20-11-16(28)5-8-18(20)23(26(29,30)31)38-24-22-21(19(27)13-39-22)33-25(34-24)32-12-15-3-6-17(37-2)7-4-15/h3-11,13,23H,12H2,1-2H3,(H,32,33,34)
• InChIKey: IEPNFQUUXZFFFI-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.90
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine (CID 154957145) is 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine is COc1ccc(CNc2nc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)c3scc(Br)c3n2)cc1.

What is the InChIKey of 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is IEPNFQUUXZFFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N5O2S/c1-14-9-10-36(35-14)20-11-16(28)5-8-18(20)23(26(29,30)31)38-24-22-21(19(27)13-39-22)33-25(34-24)32-12-15-3-6-17(37-2)7-4-15/h3-11,13,23H,12H2,1-2H3,(H,32,33,34).

What are the key properties of 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine?

7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 638.90 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 154957145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).