1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one

C26H30F3N5O3 — CID 167707847

About 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one

1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one (PubChem CID 167707847) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one
• PubChem CID: 167707847
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCC(Cn2ccc3c(N4CCOCC4c4cccc(C(F)(F)F)c4)ncnc32)C(O)C1
• InChI: InChI=1S/C26H30F3N5O3/c1-17(35)12-32-7-5-19(23(36)14-32)13-33-8-6-21-24(33)30-16-31-25(21)34-9-10-37-15-22(34)18-3-2-4-20(11-18)26(27,28)29/h2-4,6,8,11,16,19,22-23,36H,5,7,9-10,12-15H2,1H3
• InChIKey: ACMPYYBYNNIOKL-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?

The IUPAC name of 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one (CID 167707847) is 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2ccc3c(N4CCOCC4c4cccc(C(F)(F)F)c4)ncnc32)C(O)C1.

What is the InChIKey of 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?

The InChIKey is ACMPYYBYNNIOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-17(35)12-32-7-5-19(23(36)14-32)13-33-8-6-21-24(33)30-16-31-25(21)34-9-10-37-15-22(34)18-3-2-4-20(11-18)26(27,28)29/h2-4,6,8,11,16,19,22-23,36H,5,7,9-10,12-15H2,1H3.

What are the key properties of 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?

1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one has a molecular weight of 517.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 167707847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).