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

C33H32F3N7O2 — CID 162649590

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

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 162649590) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 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]-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-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 162649590
• Molecular Formula: C33H32F3N7O2
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.26
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
• InChI: InChI=1S/C33H32F3N7O2/c1-19-11-13-43(14-12-19)17-23-5-4-22(15-26(23)33(34,35)36)32(44)40-24-8-3-20(2)27(16-24)45-25-9-6-21(7-10-25)29-28-30(37)38-18-39-31(28)42-41-29/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,40,44)(H3,37,38,39,41,42)
• InChIKey: HDAFXJRGETZINF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	7.21
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]-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-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 162649590) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)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-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is HDAFXJRGETZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-19-11-13-43(14-12-19)17-23-5-4-22(15-26(23)33(34,35)36)32(44)40-24-8-3-20(2)27(16-24)45-25-9-6-21(7-10-25)29-28-30(37)38-18-39-31(28)42-41-29/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,40,44)(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-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 615.66 g/mol, XLogP of 7.21, 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162649590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).