1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea

C23H20ClF3N8O2 — CID 23155291

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea (PubChem CID 23155291) has the molecular formula C23H20ClF3N8O2 and a molecular weight of 532.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
• PubChem CID: 23155291
• Molecular Formula: C23H20ClF3N8O2
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
• SMILES: CC(C)NC(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C23H20ClF3N8O2/c1-12(2)31-21(36)34-19-18-20(29-10-28-19)35(11-30-18)15-6-3-13(4-7-15)32-22(37)33-14-5-8-17(24)16(9-14)23(25,26)27/h3-12H,1-2H3,(H2,32,33,37)(H2,28,29,31,34,36)
• InChIKey: RSHGJVHAHCIUHL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 125.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea (CID 23155291) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea is CC(C)NC(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea?

The InChIKey is RSHGJVHAHCIUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N8O2/c1-12(2)31-21(36)34-19-18-20(29-10-28-19)35(11-30-18)15-6-3-13(4-7-15)32-22(37)33-14-5-8-17(24)16(9-14)23(25,26)27/h3-12H,1-2H3,(H2,32,33,37)(H2,28,29,31,34,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea has a molecular weight of 532.91 g/mol, XLogP of 5.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23155291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).