1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C66H64F5N21O3 — CID 158302670

About 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 158302670) has the molecular formula C66H64F5N21O3 and a molecular weight of 1294.37 g/mol. Its IUPAC name is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 158302670
• Molecular Formula: C66H64F5N21O3
• Molecular Weight: 1294.37 g/mol
• Exact Mass: 1293.54
• IUPAC Name: 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)n1nc(-c2ccc(NC(=O)Nc3ccccc3)c(F)c2)c2c(N)ncnc21.Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C23H22F3N7O.C22H22FN7O.C21H20FN7O/c1-12(2)33-21-18(20(27)28-11-29-21)19(32-33)14-5-8-15(9-6-14)30-22(34)31-16-7-4-13(3)17(10-16)23(24,25)26;1-12(2)30-21-18(20(24)25-11-26-21)19(29-30)14-5-7-15(8-6-14)27-22(31)28-17-10-13(3)4-9-16(17)23;1-12(2)29-20-17(19(23)24-11-25-20)18(28-29)13-8-9-16(15(22)10-13)27-21(30)26-14-6-4-3-5-7-14/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);4-12H,1-3H3,(H2,24,25,26)(H2,27,28,31);3-12H,1-2H3,(H2,23,24,25)(H2,26,27,30)
• InChIKey: GMRKOWSXDNBEPA-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 332.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1294.37
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 158302670) is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CC(C)n1nc(-c2ccc(NC(=O)Nc3ccccc3)c(F)c2)c2c(N)ncnc21.Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The InChIKey is GMRKOWSXDNBEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O.C22H22FN7O.C21H20FN7O/c1-12(2)33-21-18(20(27)28-11-29-21)19(32-33)14-5-8-15(9-6-14)30-22(34)31-16-7-4-13(3)17(10-16)23(24,25)26;1-12(2)30-21-18(20(24)25-11-26-21)19(29-30)14-5-7-15(8-6-14)27-22(31)28-17-10-13(3)4-9-16(17)23;1-12(2)29-20-17(19(23)24-11-25-20)18(28-29)13-8-9-16(15(22)10-13)27-21(30)26-14-6-4-3-5-7-14/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);4-12H,1-3H3,(H2,24,25,26)(H2,27,28,31);3-12H,1-2H3,(H2,23,24,25)(H2,26,27,30).

What are the key properties of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 1294.37 g/mol, XLogP of 14.82, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylurea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158302670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).