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

C67H64F7N21O3 — CID 159378979

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

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 159378979) has the molecular formula C67H64F7N21O3 and a molecular weight of 1344.38 g/mol. Its IUPAC name is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-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-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 159378979
• Molecular Formula: C67H64F7N21O3
• Molecular Weight: 1344.38 g/mol
• Exact Mass: 1343.54
• IUPAC Name: 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2F)c1.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2F)cc1C(F)(F)F.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2F)c1
• InChI: InChI=1S/C23H21F4N7O.C22H21F2N7O.C22H22FN7O/c1-11(2)34-21-18(20(28)29-10-30-21)19(33-34)13-5-7-17(16(24)8-13)32-22(35)31-14-6-4-12(3)15(9-14)23(25,26)27;1-11(2)31-21-18(20(25)26-10-27-21)19(30-31)13-5-7-16(15(24)9-13)28-22(32)29-17-8-12(3)4-6-14(17)23;1-12(2)30-21-18(20(24)25-11-26-21)19(29-30)14-7-8-17(16(23)10-14)28-22(31)27-15-6-4-5-13(3)9-15/h4-11H,1-3H3,(H2,28,29,30)(H2,31,32,35);4-11H,1-3H3,(H2,25,26,27)(H2,28,29,32);4-12H,1-3H3,(H2,24,25,26)(H2,27,28,31)
• InChIKey: LKRADVDMAADEKQ-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 332.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.38
LogP ≤ 5	15.40
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-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-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-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 159378979) is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-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-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-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-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2F)c1.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2F)cc1C(F)(F)F.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2F)c1.

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

The InChIKey is LKRADVDMAADEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O.C22H21F2N7O.C22H22FN7O/c1-11(2)34-21-18(20(28)29-10-30-21)19(33-34)13-5-7-17(16(24)8-13)32-22(35)31-14-6-4-12(3)15(9-14)23(25,26)27;1-11(2)31-21-18(20(25)26-10-27-21)19(30-31)13-5-7-16(15(24)9-13)28-22(32)29-17-8-12(3)4-6-14(17)23;1-12(2)30-21-18(20(24)25-11-26-21)19(29-30)14-7-8-17(16(23)10-14)28-22(31)27-15-6-4-5-13(3)9-15/h4-11H,1-3H3,(H2,28,29,30)(H2,31,32,35);4-11H,1-3H3,(H2,25,26,27)(H2,28,29,32);4-12H,1-3H3,(H2,24,25,26)(H2,27,28,31).

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

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 1344.38 g/mol, XLogP of 15.40, 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-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159378979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).