N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide

C32H33N7O2 — CID 162649845

About N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide (PubChem CID 162649845) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
• PubChem CID: 162649845
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
• InChI: InChI=1S/C32H33N7O2/c1-20-13-15-39(16-14-20)18-22-4-6-24(7-5-22)32(40)36-25-10-3-21(2)27(17-25)41-26-11-8-23(9-12-26)29-28-30(33)34-19-35-31(28)38-37-29/h3-12,17,19-20H,13-16,18H2,1-2H3,(H,36,40)(H3,33,34,35,37,38)
• InChIKey: SKIPMPNYZQBOBK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide (CID 162649845) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1.

What is the InChIKey of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide?

The InChIKey is SKIPMPNYZQBOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-20-13-15-39(16-14-20)18-22-4-6-24(7-5-22)32(40)36-25-10-3-21(2)27(17-25)41-26-11-8-23(9-12-26)29-28-30(33)34-19-35-31(28)38-37-29/h3-12,17,19-20H,13-16,18H2,1-2H3,(H,36,40)(H3,33,34,35,37,38).

What are the key properties of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide?

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide has a molecular weight of 547.66 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide is sourced from PubChem (CID 162649845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).