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

C88H84F8N28O4 — CID 160798402

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

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea (PubChem CID 160798402) has the molecular formula C88H84F8N28O4 and a molecular weight of 1749.82 g/mol. Its IUPAC name is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea
• PubChem CID: 160798402
• Molecular Formula: C88H84F8N28O4
• Molecular Weight: 1749.82 g/mol
• Exact Mass: 1748.71
• IUPAC Name: 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea
• SMILES: CC(C)n1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2F)c2c(N)ncnc21.Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)c(F)c2)c1.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)c(F)c2)cc1C(F)(F)F.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)c(F)c2)c1
• InChI: InChI=1S/C23H21F4N7O.C22H21F2N7O.C22H22FN7O.C21H20FN7O/c1-11(2)34-21-18(20(28)29-10-30-21)19(33-34)15-7-6-14(9-17(15)24)32-22(35)31-13-5-4-12(3)16(8-13)23(25,26)27;1-11(2)31-21-18(20(25)26-10-27-21)19(30-31)14-6-5-13(9-16(14)24)28-22(32)29-17-8-12(3)4-7-15(17)23;1-12(2)30-21-18(20(24)25-11-26-21)19(29-30)16-8-7-15(10-17(16)23)28-22(31)27-14-6-4-5-13(3)9-14;1-12(2)29-20-17(19(23)24-11-25-20)18(28-29)15-9-8-14(10-16(15)22)27-21(30)26-13-6-4-3-5-7-13/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);3-12H,1-2H3,(H2,23,24,25)(H2,26,27,30)
• InChIKey: SCSWUMKVCUBWJM-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 443.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1749.82
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea (CID 160798402) is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea.

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

The canonical SMILES for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea is CC(C)n1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2F)c2c(N)ncnc21.Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)c(F)c2)c1.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)c(F)c2)cc1C(F)(F)F.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)c(F)c2)c1.

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

The InChIKey is SCSWUMKVCUBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O.C22H21F2N7O.C22H22FN7O.C21H20FN7O/c1-11(2)34-21-18(20(28)29-10-30-21)19(33-34)15-7-6-14(9-17(15)24)32-22(35)31-13-5-4-12(3)16(8-13)23(25,26)27;1-11(2)31-21-18(20(25)26-10-27-21)19(30-31)14-6-5-13(9-16(14)24)28-22(32)29-17-8-12(3)4-7-15(17)23;1-12(2)30-21-18(20(24)25-11-26-21)19(29-30)16-8-7-15(10-17(16)23)28-22(31)27-14-6-4-5-13(3)9-14;1-12(2)29-20-17(19(23)24-11-25-20)18(28-29)15-9-8-14(10-16(15)22)27-21(30)26-13-6-4-3-5-7-13/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);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)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea?

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea has a molecular weight of 1749.82 g/mol, XLogP of 19.84, 16 rotatable bonds, 12 hydrogen bond donors, and 24 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)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 160798402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).