1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

C26H27F3N8O2 — CID 23155280

About 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 23155280) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• PubChem CID: 23155280
• Molecular Formula: C26H27F3N8O2
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• SMILES: CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C26H27F3N8O2/c1-30-23-22-24(32-14-31-23)37(15-33-22)19-6-4-17(5-7-19)34-25(39)35-18-3-2-16(21(12-18)26(27,28)29)13-36-10-8-20(38)9-11-36/h2-7,12,14-15,20,38H,8-11,13H2,1H3,(H,30,31,32)(H2,34,35,39)
• InChIKey: ILSQMZRZWIPHNN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 120.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The IUPAC name of 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 23155280) is 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The canonical SMILES for 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The InChIKey is ILSQMZRZWIPHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c1-30-23-22-24(32-14-31-23)37(15-33-22)19-6-4-17(5-7-19)34-25(39)35-18-3-2-16(21(12-18)26(27,28)29)13-36-10-8-20(38)9-11-36/h2-7,12,14-15,20,38H,8-11,13H2,1H3,(H,30,31,32)(H2,34,35,39).

What are the key properties of 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 540.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23155280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).