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

C28H31F3N8O — CID 69317802

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

1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 69317802) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• PubChem CID: 69317802
• Molecular Formula: C28H31F3N8O
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• SMILES: CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCC3CCCCC3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H31F3N8O/c1-32-25-24-26(35-16-34-25)39(17-36-24)22-11-9-20(10-12-22)37-27(40)38-21-8-7-19(23(13-21)28(29,30)31)15-33-14-18-5-3-2-4-6-18/h7-13,16-18,33H,2-6,14-15H2,1H3,(H,32,34,35)(H2,37,38,40)
• InChIKey: WDDJJQBPMZAVHO-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 108.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 69317802) is 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCC3CCCCC3)c(C(F)(F)F)c2)cc1.

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

The InChIKey is WDDJJQBPMZAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-32-25-24-26(35-16-34-25)39(17-36-24)22-11-9-20(10-12-22)37-27(40)38-21-8-7-19(23(13-21)28(29,30)31)15-33-14-18-5-3-2-4-6-18/h7-13,16-18,33H,2-6,14-15H2,1H3,(H,32,34,35)(H2,37,38,40).

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

1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 552.61 g/mol, XLogP of 6.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 69317802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).