1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea

C25H26F2N8O — CID 59173343

About 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea

1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea (PubChem CID 59173343) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
• PubChem CID: 59173343
• Molecular Formula: C25H26F2N8O
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.22
• IUPAC Name: 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3cccc(C(C)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C25H26F2N8O/c1-15-8-9-19(32-24(36)31-18-7-5-6-17(11-18)25(3,26)27)12-20(15)33-23-10-16(2)34-35(23)22-13-21(28-4)29-14-30-22/h5-14,33H,1-4H3,(H,28,29,30)(H2,31,32,36)
• InChIKey: SURHTWIBNCVIMN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 108.79 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	492.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

The IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea (CID 59173343) is 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea.

What is the SMILES notation for 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

The canonical SMILES for 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3cccc(C(C)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

The InChIKey is SURHTWIBNCVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-15-8-9-19(32-24(36)31-18-7-5-6-17(11-18)25(3,26)27)12-20(15)33-23-10-16(2)34-35(23)22-13-21(28-4)29-14-30-22/h5-14,33H,1-4H3,(H,28,29,30)(H2,31,32,36).

What are the key properties of 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea has a molecular weight of 492.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea is sourced from PubChem (CID 59173343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).