4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C28H33F3N8O — CID 162612371

About 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 162612371) has the molecular formula C28H33F3N8O and a molecular weight of 554.62 g/mol. Its IUPAC name is 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
• PubChem CID: 162612371
• Molecular Formula: C28H33F3N8O
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.27
• IUPAC Name: 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
• SMILES: CN1CN=c2cccc(C(F)(F)F)c2=C1N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1
• InChI: InChI=1S/C28H33F3N8O/c1-35-18-32-20-7-4-6-19(28(29,30)31)26(20)27(35)38-11-3-2-8-22(38)21-16-24-33-23(36-9-5-10-36)17-25(39(24)34-21)37-12-14-40-15-13-37/h4,6-7,16-17,22H,2-3,5,8-15,18H2,1H3
• InChIKey: ATKBSUPARXKMGV-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 64.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

The IUPAC name of 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 162612371) is 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

What is the SMILES notation for 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

The canonical SMILES for 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is CN1CN=c2cccc(C(F)(F)F)c2=C1N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1.

What is the InChIKey of 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

The InChIKey is ATKBSUPARXKMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O/c1-35-18-32-20-7-4-6-19(28(29,30)31)26(20)27(35)38-11-3-2-8-22(38)21-16-24-33-23(36-9-5-10-36)17-25(39(24)34-21)37-12-14-40-15-13-37/h4,6-7,16-17,22H,2-3,5,8-15,18H2,1H3.

What are the key properties of 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 554.62 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 162612371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).