1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C91H91F7N28O3 — CID 158690438

About 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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 158690438) has the molecular formula C91H91F7N28O3 and a molecular weight of 1757.91 g/mol. Its IUPAC name is 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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: 158690438
• Molecular Formula: C91H91F7N28O3
• Molecular Weight: 1757.91 g/mol
• Exact Mass: 1756.77
• IUPAC Name: 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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: C=C(Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1)Nc1cccc(C(F)(F)F)c1.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.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C24H24F3N7.C23H22F3N7O.C22H22FN7O.C22H23N7O/c1-14(2)34-23-21(22(28)29-13-30-23)20(33-34)11-16-6-4-8-18(10-16)31-15(3)32-19-9-5-7-17(12-19)24(25,26)27;1-12(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;1-13(2)29-21-18(20(23)24-12-25-21)19(28-29)15-7-9-16(10-8-15)26-22(30)27-17-6-4-5-14(3)11-17/h4-10,12-14,31-32H,3,11H2,1-2H3,(H2,28,29,30);4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);4-12H,1-3H3,(H2,24,25,26)(H2,27,28,31);4-13H,1-3H3,(H2,23,24,25)(H2,26,27,30)
• InChIKey: IGGVOFVJORVBNV-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 425.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.91
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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 158690438) is 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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 C=C(Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1)Nc1cccc(C(F)(F)F)c1.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.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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 IGGVOFVJORVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7.C23H22F3N7O.C22H22FN7O.C22H23N7O/c1-14(2)34-23-21(22(28)29-13-30-23)20(33-34)11-16-6-4-8-18(10-16)31-15(3)32-19-9-5-7-17(12-19)24(25,26)27;1-12(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;1-13(2)29-21-18(20(23)24-12-25-21)19(28-29)15-7-9-16(10-8-15)26-22(30)27-17-6-4-5-14(3)11-17/h4-10,12-14,31-32H,3,11H2,1-2H3,(H2,28,29,30);4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);4-12H,1-3H3,(H2,24,25,26)(H2,27,28,31);4-13H,1-3H3,(H2,23,24,25)(H2,26,27,30).

What are the key properties of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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 1757.91 g/mol, XLogP of 20.58, 19 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;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-(3-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 158690438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).