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

C31H32N8O2 — CID 162645878

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 162645878) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 162645878
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(CN3CCN(C)CC3)c2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
• InChI: InChI=1S/C31H32N8O2/c1-20-6-9-24(35-31(40)23-5-3-4-21(16-23)18-39-14-12-38(2)13-15-39)17-26(20)41-25-10-7-22(8-11-25)28-27-29(32)33-19-34-30(27)37-36-28/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,35,40)(H3,32,33,34,36,37)
• InChIKey: LEQNPKWJECQREI-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 125.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 162645878) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-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]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2cccc(CN3CCN(C)CC3)c2)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]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is LEQNPKWJECQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-20-6-9-24(35-31(40)23-5-3-4-21(16-23)18-39-14-12-38(2)13-15-39)17-26(20)41-25-10-7-22(8-11-25)28-27-29(32)33-19-34-30(27)37-36-28/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,35,40)(H3,32,33,34,36,37).

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 548.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 162645878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).