1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C28H19F5N10O — CID 130321835

About 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 130321835) has the molecular formula C28H19F5N10O and a molecular weight of 606.52 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 130321835
• Molecular Formula: C28H19F5N10O
• Molecular Weight: 606.52 g/mol
• Exact Mass: 606.17
• IUPAC Name: 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cn(-c2cc(NC(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H19F5N10O/c1-14-10-43(13-39-14)17-8-15(28(31,32)33)7-16(9-17)40-27(44)41-20-5-4-19(29)23(21(20)30)42-25-18(3-2-6-34-25)22-24-26(37-11-35-22)38-12-36-24/h2-13H,1H3,(H,34,42)(H2,40,41,44)(H,35,36,37,38)
• InChIKey: MEEOQTPYXGMGTO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 138.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 130321835) is 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Cc1cn(-c2cc(NC(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is MEEOQTPYXGMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N10O/c1-14-10-43(13-39-14)17-8-15(28(31,32)33)7-16(9-17)40-27(44)41-20-5-4-19(29)23(21(20)30)42-25-18(3-2-6-34-25)22-24-26(37-11-35-22)38-12-36-24/h2-13H,1H3,(H,34,42)(H2,40,41,44)(H,35,36,37,38).

What are the key properties of 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 606.52 g/mol, XLogP of 6.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130321835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).