N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide

C28H32N6O2 — CID 118624071

About N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide

N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide (PubChem CID 118624071) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
• PubChem CID: 118624071
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCNC5)c34)c2)ccc1C(C)C
• InChI: InChI=1S/C28H32N6O2/c1-17(2)23-10-9-21(14-18(23)3)32-27(35)19-6-4-7-20(15-19)31-24-11-13-30-26-25(24)28(34-33-26)36-22-8-5-12-29-16-22/h4,6-7,9-11,13-15,17,22,29H,5,8,12,16H2,1-3H3,(H,32,35)(H2,30,31,33,34)
• InChIKey: BCQLHNSTYUGODL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?

The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide (CID 118624071) is N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide.

What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?

The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide is Cc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCNC5)c34)c2)ccc1C(C)C.

What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?

The InChIKey is BCQLHNSTYUGODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-17(2)23-10-9-21(14-18(23)3)32-27(35)19-6-4-7-20(15-19)31-24-11-13-30-26-25(24)28(34-33-26)36-22-8-5-12-29-16-22/h4,6-7,9-11,13-15,17,22,29H,5,8,12,16H2,1-3H3,(H,32,35)(H2,30,31,33,34).

What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?

N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide has a molecular weight of 484.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 118624071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).