4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C25H26F3N5S — CID 150092643

About 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 150092643) has the molecular formula C25H26F3N5S and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 150092643
• Molecular Formula: C25H26F3N5S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.19
• IUPAC Name: 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: Cn1ccc2ccc(CN3CCC4(CC3)CN(c3ncnc5sc(CC(F)(F)F)cc35)C4)cc21
• InChI: InChI=1S/C25H26F3N5S/c1-31-7-4-18-3-2-17(10-21(18)31)13-32-8-5-24(6-9-32)14-33(15-24)22-20-11-19(12-25(26,27)28)34-23(20)30-16-29-22/h2-4,7,10-11,16H,5-6,8-9,12-15H2,1H3
• InChIKey: DTNRDCXZZZAPIT-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 37.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 150092643) is 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1ccc2ccc(CN3CCC4(CC3)CN(c3ncnc5sc(CC(F)(F)F)cc35)C4)cc21.

What is the InChIKey of 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is DTNRDCXZZZAPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5S/c1-31-7-4-18-3-2-17(10-21(18)31)13-32-8-5-24(6-9-32)14-33(15-24)22-20-11-19(12-25(26,27)28)34-23(20)30-16-29-22/h2-4,7,10-11,16H,5-6,8-9,12-15H2,1H3.

What are the key properties of 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 485.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 150092643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).