1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea

C24H16ClF3N8O — CID 118720154

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea (PubChem CID 118720154) has the molecular formula C24H16ClF3N8O and a molecular weight of 524.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
• PubChem CID: 118720154
• Molecular Formula: C24H16ClF3N8O
• Molecular Weight: 524.89 g/mol
• Exact Mass: 524.11
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
• SMILES: O=C(Nc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H16ClF3N8O/c25-18-7-6-15(10-17(18)24(26,27)28)36-23(37)35-14-4-1-3-13(9-14)34-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,34)(H2,35,36,37)(H,30,31,32,33)
• InChIKey: OPIIBVGNKWURBU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 120.51 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	524.89
LogP ≤ 5	6.47
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-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea (CID 118720154) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea is O=C(Nc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?

The InChIKey is OPIIBVGNKWURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N8O/c25-18-7-6-15(10-17(18)24(26,27)28)36-23(37)35-14-4-1-3-13(9-14)34-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,34)(H2,35,36,37)(H,30,31,32,33).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea has a molecular weight of 524.89 g/mol, XLogP of 6.47, 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-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea is sourced from PubChem (CID 118720154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).