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

C32H30F3N7O2 — CID 162668152

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 162668152) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(piperidin-1-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 162668152
• Molecular Formula: C32H30F3N7O2
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
• InChI: InChI=1S/C32H30F3N7O2/c1-19-5-10-23(39-31(43)21-6-7-22(25(15-21)32(33,34)35)17-42-13-3-2-4-14-42)16-26(19)44-24-11-8-20(9-12-24)28-27-29(36)37-18-38-30(27)41-40-28/h5-12,15-16,18H,2-4,13-14,17H2,1H3,(H,39,43)(H3,36,37,38,40,41)
• InChIKey: GTXHCGTZSSVEFO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	6.96
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-(piperidin-1-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 162668152) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(piperidin-1-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-(piperidin-1-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?

The InChIKey is GTXHCGTZSSVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-19-5-10-23(39-31(43)21-6-7-22(25(15-21)32(33,34)35)17-42-13-3-2-4-14-42)16-26(19)44-24-11-8-20(9-12-24)28-27-29(36)37-18-38-30(27)41-40-28/h5-12,15-16,18H,2-4,13-14,17H2,1H3,(H,39,43)(H3,36,37,38,40,41).

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 6.96, 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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162668152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).