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

C31H28F3N7O3 — CID 162646272

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 162646272) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 162646272
• Molecular Formula: C31H28F3N7O3
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.22
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
• InChI: InChI=1S/C31H28F3N7O3/c1-18-2-7-22(38-30(42)20-3-4-21(24(14-20)31(32,33)34)16-41-10-12-43-13-11-41)15-25(18)44-23-8-5-19(6-9-23)27-26-28(35)36-17-37-29(26)40-39-27/h2-9,14-15,17H,10-13,16H2,1H3,(H,38,42)(H3,35,36,37,39,40)
• InChIKey: TZUXNKWUPQNEOO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.81
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-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 162646272) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?

The InChIKey is TZUXNKWUPQNEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-18-2-7-22(38-30(42)20-3-4-21(24(14-20)31(32,33)34)16-41-10-12-43-13-11-41)15-25(18)44-23-8-5-19(6-9-23)27-26-28(35)36-17-37-29(26)40-39-27/h2-9,14-15,17H,10-13,16H2,1H3,(H,38,42)(H3,35,36,37,39,40).

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 603.61 g/mol, XLogP of 5.81, 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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162646272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).