4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine

C25H30F3N7O — CID 134229960

About 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine

4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine (PubChem CID 134229960) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
• PubChem CID: 134229960
• Molecular Formula: C25H30F3N7O
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.25
• IUPAC Name: 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
• SMILES: FC(F)(F)Cn1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2n1
• InChI: InChI=1S/C25H30F3N7O/c26-25(27,28)17-35-14-21-22(31-35)29-18-30-23(21)34-8-6-24(16-34)5-7-32(15-24)13-19-1-3-20(4-2-19)33-9-11-36-12-10-33/h1-4,14,18H,5-13,15-17H2
• InChIKey: ZBGNHLSLQXZESV-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 62.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?

The IUPAC name of 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine (CID 134229960) is 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?

The canonical SMILES for 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine is FC(F)(F)Cn1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2n1.

What is the InChIKey of 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?

The InChIKey is ZBGNHLSLQXZESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O/c26-25(27,28)17-35-14-21-22(31-35)29-18-30-23(21)34-8-6-24(16-34)5-7-32(15-24)13-19-1-3-20(4-2-19)33-9-11-36-12-10-33/h1-4,14,18H,5-13,15-17H2.

What are the key properties of 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?

4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine has a molecular weight of 501.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 134229960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).