N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C26H25F4N7O2 — CID 20817416

About N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817416) has the molecular formula C26H25F4N7O2 and a molecular weight of 543.53 g/mol. Its IUPAC name is N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817416
• Molecular Formula: C26H25F4N7O2
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C26H25F4N7O2/c1-36-9-7-16(8-10-36)37-24-21(23(31)32-13-33-24)22(35-37)14-3-6-19(20(11-14)39-2)34-25(38)17-5-4-15(12-18(17)27)26(28,29)30/h3-6,11-13,16H,7-10H2,1-2H3,(H,34,38)(H2,31,32,33)
• InChIKey: HSOYBAXURXRYKS-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817416) is N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is HSOYBAXURXRYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O2/c1-36-9-7-16(8-10-36)37-24-21(23(31)32-13-33-24)22(35-37)14-3-6-19(20(11-14)39-2)34-25(38)17-5-4-15(12-18(17)27)26(28,29)30/h3-6,11-13,16H,7-10H2,1-2H3,(H,34,38)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 543.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).