1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C27H22F4N8O — CID 10187518

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10187518) has the molecular formula C27H22F4N8O and a molecular weight of 550.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 10187518
• Molecular Formula: C27H22F4N8O
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCc3ccncc3)nc21
• InChI: InChI=1S/C27H22F4N8O/c1-39-24-20(15-34-25(37-24)33-13-10-16-8-11-32-12-9-16)23(38-39)17-2-5-19(6-3-17)35-26(40)36-22-14-18(27(29,30)31)4-7-21(22)28/h2-9,11-12,14-15H,10,13H2,1H3,(H,33,34,37)(H2,35,36,40)
• InChIKey: VFSONAQYRVPNLT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10187518) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCc3ccncc3)nc21.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is VFSONAQYRVPNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N8O/c1-39-24-20(15-34-25(37-24)33-13-10-16-8-11-32-12-9-16)23(38-39)17-2-5-19(6-3-17)35-26(40)36-22-14-18(27(29,30)31)4-7-21(22)28/h2-9,11-12,14-15H,10,13H2,1H3,(H,33,34,37)(H2,35,36,40).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 550.52 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10187518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).