1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C₂₄H₂₀F₃N₇O₂ — CID 122317122

About 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122317122) has the molecular formula C₂₄H₂₀F₃N₇O₂ and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 122317122
• Molecular Formula: C₂₄H₂₀F₃N₇O₂
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.16
• IUPAC Name: 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1nc(Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc(Nc2ccccn2)n1
• InChI: InChI=1S/C24H20F3N7O2/c1-15-29-21(14-22(30-15)34-20-4-2-3-13-28-20)31-16-5-7-17(8-6-16)32-23(35)33-18-9-11-19(12-10-18)36-24(25,26)27/h2-14H,1H3,(H2,32,33,35)(H2,28,29,30,31,34)
• InChIKey: GUNPSUHVEIPRSO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 113.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.47
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122317122) is 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc(Nc2ccccn2)n1.

What is the InChIKey of 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is GUNPSUHVEIPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-15-29-21(14-22(30-15)34-20-4-2-3-13-28-20)31-16-5-7-17(8-6-16)32-23(35)33-18-9-11-19(12-10-18)36-24(25,26)27/h2-14H,1H3,(H2,32,33,35)(H2,28,29,30,31,34).

What are the key properties of 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 495.47 g/mol, XLogP of 6.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122317122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122317122 — identifiers, structure, computed properties (public domain)

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