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

C33H33F3N8O2 — CID 162669095

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 162669095) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 162669095
• Molecular Formula: C33H33F3N8O2
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc(-c5[nH]nc6ncnc(N)c56)cc4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H33F3N8O2/c1-3-43-12-14-44(15-13-43)18-23-6-5-22(16-26(23)33(34,35)36)32(45)40-24-9-4-20(2)27(17-24)46-25-10-7-21(8-11-25)29-28-30(37)38-19-39-31(28)42-41-29/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,40,45)(H3,37,38,39,41,42)
• InChIKey: YUHSKWHUZPOXGI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 125.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	6.11
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]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 162669095) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc(-c5[nH]nc6ncnc(N)c56)cc4)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is YUHSKWHUZPOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-3-43-12-14-44(15-13-43)18-23-6-5-22(16-26(23)33(34,35)36)32(45)40-24-9-4-20(2)27(17-24)46-25-10-7-21(8-11-25)29-28-30(37)38-19-39-31(28)42-41-29/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,40,45)(H3,37,38,39,41,42).

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.68 g/mol, XLogP of 6.11, 8 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]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162669095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).