1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one

C25H26ClF3N4OS — CID 158196317

About 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one

1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one (PubChem CID 158196317) has the molecular formula C25H26ClF3N4OS and a molecular weight of 523.02 g/mol. Its IUPAC name is 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one
• PubChem CID: 158196317
• Molecular Formula: C25H26ClF3N4OS
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one
• SMILES: CC(=O)Cc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c(Cl)c1
• InChI: InChI=1S/C25H26ClF3N4OS/c1-16(34)8-17-2-3-18(21(26)9-17)12-32-6-4-24(13-32)5-7-33(14-24)22-20-10-19(11-25(27,28)29)35-23(20)31-15-30-22/h2-3,9-10,15H,4-8,11-14H2,1H3
• InChIKey: GAJMXXQZTIEDHQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 49.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one?

The IUPAC name of 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one (CID 158196317) is 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one.

What is the SMILES notation for 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one?

The canonical SMILES for 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c(Cl)c1.

What is the InChIKey of 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one?

The InChIKey is GAJMXXQZTIEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4OS/c1-16(34)8-17-2-3-18(21(26)9-17)12-32-6-4-24(13-32)5-7-33(14-24)22-20-10-19(11-25(27,28)29)35-23(20)31-15-30-22/h2-3,9-10,15H,4-8,11-14H2,1H3.

What are the key properties of 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one?

1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one has a molecular weight of 523.02 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 158196317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).