N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane

C97H108N26O6 — CID 158229041

About N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane

N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane (PubChem CID 158229041) has the molecular formula C97H108N26O6 and a molecular weight of 1734.11 g/mol. Its IUPAC name is N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane
• PubChem CID: 158229041
• Molecular Formula: C97H108N26O6
• Molecular Weight: 1734.11 g/mol
• Exact Mass: 1732.89
• IUPAC Name: N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane
• SMILES: C.C.Cc1cccc(C(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1.Cc1cccc(C(=O)Nc2cccc(-c3nn(C(C)C)c4ncnc(N)c34)c2)c1.Cc1cccc(NC(=O)Cc2cccc(-c3nn(C(C)C)c4ncnc(N)c34)c2)c1.Cc1cccc(NC(=O)Nc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C28H32N8O3.C23H24N6O.2C22H22N6O.2CH4/c1-17-6-5-7-20(14-17)33-26(37)32-19-10-8-18(9-11-19)23-22-24(29)30-16-31-25(22)36(34-23)21-12-13-35(15-21)27(38)39-28(2,3)4;1-14(2)29-23-20(22(24)25-13-26-23)21(28-29)17-8-5-7-16(11-17)12-19(30)27-18-9-4-6-15(3)10-18;1-13(2)28-21-18(20(23)24-12-25-21)19(27-28)15-7-5-9-17(11-15)26-22(29)16-8-4-6-14(3)10-16;1-13(2)28-21-18(20(23)24-12-25-21)19(27-28)15-7-9-17(10-8-15)26-22(29)16-6-4-5-14(3)11-16;;/h5-11,14,16,21H,12-13,15H2,1-4H3,(H2,29,30,31)(H2,32,33,37);4-11,13-14H,12H2,1-3H3,(H,27,30)(H2,24,25,26);2*4-13H,1-3H3,(H,26,29)(H2,23,24,25);2*1H4/t21-;;;;;/m1...../s1
• InChIKey: GEDQHTXLAXVDHH-RPDSBUJNSA-N
• XLogP: 19.06
• TPSA: 436.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.11
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane?

The IUPAC name of N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane (CID 158229041) is N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane.

What is the SMILES notation for N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane?

The canonical SMILES for N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane is C.C.Cc1cccc(C(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1.Cc1cccc(C(=O)Nc2cccc(-c3nn(C(C)C)c4ncnc(N)c34)c2)c1.Cc1cccc(NC(=O)Cc2cccc(-c3nn(C(C)C)c4ncnc(N)c34)c2)c1.Cc1cccc(NC(=O)Nc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane?

The InChIKey is GEDQHTXLAXVDHH-RPDSBUJNSA-N. The full InChI is InChI=1S/C28H32N8O3.C23H24N6O.2C22H22N6O.2CH4/c1-17-6-5-7-20(14-17)33-26(37)32-19-10-8-18(9-11-19)23-22-24(29)30-16-31-25(22)36(34-23)21-12-13-35(15-21)27(38)39-28(2,3)4;1-14(2)29-23-20(22(24)25-13-26-23)21(28-29)17-8-5-7-16(11-17)12-19(30)27-18-9-4-6-15(3)10-18;1-13(2)28-21-18(20(23)24-12-25-21)19(27-28)15-7-5-9-17(11-15)26-22(29)16-8-4-6-14(3)10-16;1-13(2)28-21-18(20(23)24-12-25-21)19(27-28)15-7-9-17(10-8-15)26-22(29)16-6-4-5-14(3)11-16;;/h5-11,14,16,21H,12-13,15H2,1-4H3,(H2,29,30,31)(H2,32,33,37);4-11,13-14H,12H2,1-3H3,(H,27,30)(H2,24,25,26);2*4-13H,1-3H3,(H,26,29)(H2,23,24,25);2*1H4/t21-;;;;;/m1...../s1.

What are the key properties of N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane?

N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane has a molecular weight of 1734.11 g/mol, XLogP of 19.06, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-methylbenzamide;2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(3-methylphenyl)acetamide;tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 158229041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).