4-[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]morpholine

C26H29ClF3N5OS — CID 134230040

About 4-[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]morpholine

4-[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]morpholine (PubChem CID 134230040) has the molecular formula C26H29ClF3N5OS and a molecular weight of 552.07 g/mol. Its IUPAC name is 4-[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]morpholine.

Molecular Properties

• Compound Name: 4-[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]morpholine
• PubChem CID: 134230040
• Molecular Formula: C26H29ClF3N5OS
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-[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]morpholine
• SMILES: FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5Cl)C4)C3)ncnc2s1
• InChI: InChI=1S/C26H29ClF3N5OS/c27-22-11-19(34-7-9-36-10-8-34)2-1-18(22)14-33-5-3-25(15-33)4-6-35(16-25)23-21-12-20(13-26(28,29)30)37-24(21)32-17-31-23/h1-2,11-12,17H,3-10,13-16H2
• InChIKey: VAHPOCAXDZKBQQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 44.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[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]morpholine?

The IUPAC name of 4-[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]morpholine (CID 134230040) is 4-[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]morpholine.

What is the SMILES notation for 4-[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]morpholine?

The canonical SMILES for 4-[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]morpholine is FC(F)(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5Cl)C4)C3)ncnc2s1.

What is the InChIKey of 4-[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]morpholine?

The InChIKey is VAHPOCAXDZKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5OS/c27-22-11-19(34-7-9-36-10-8-34)2-1-18(22)14-33-5-3-25(15-33)4-6-35(16-25)23-21-12-20(13-26(28,29)30)37-24(21)32-17-31-23/h1-2,11-12,17H,3-10,13-16H2.

What are the key properties of 4-[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]morpholine?

4-[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]morpholine has a molecular weight of 552.07 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]morpholine is sourced from PubChem (CID 134230040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).