2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid

C25H27F3N4O4S — CID 155868106

About 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid

2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868106) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155868106
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1cccc(O)c1)N1CCCC2(CCCN2c2ncnc3ccsc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N4O2S.C2HF3O2/c28-18-5-1-4-17(14-18)15-20(29)26-10-2-7-23(9-12-26)8-3-11-27(23)22-21-19(6-13-30-21)24-16-25-22;3-2(4,5)1(6)7/h1,4-6,13-14,16,28H,2-3,7-12,15H2;(H,6,7)
• InChIKey: NXEFWRYPHWUVGJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155868106) is 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(O)c1)N1CCCC2(CCCN2c2ncnc3ccsc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is NXEFWRYPHWUVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S.C2HF3O2/c28-18-5-1-4-17(14-18)15-20(29)26-10-2-7-23(9-12-26)8-3-11-27(23)22-21-19(6-13-30-21)24-16-25-22;3-2(4,5)1(6)7/h1,4-6,13-14,16,28H,2-3,7-12,15H2;(H,6,7).

What are the key properties of 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?

2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 536.58 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxyphenyl)-1-(1-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).