N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C39H53FN8O2 — CID 170609616

About N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 170609616) has the molecular formula C39H53FN8O2 and a molecular weight of 684.91 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 170609616
• Molecular Formula: C39H53FN8O2
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.43
• IUPAC Name: N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: CCCCN(CCC)C1CC(N2CC(n3nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c4c(N)ncnc43)C(C)(C)CC2C)C1
• InChI: InChI=1S/C39H53FN8O2/c1-7-9-17-46(16-8-2)29-19-30(20-29)47-23-33(39(4,5)21-25(47)3)48-37-34(36(41)43-24-44-37)35(45-48)27-12-10-26(11-13-27)22-42-38(49)31-18-28(40)14-15-32(31)50-6/h10-15,18,24-25,29-30,33H,7-9,16-17,19-23H2,1-6H3,(H,42,49)(H2,41,43,44)
• InChIKey: AEMRPTBHVHPHKL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 170609616) is N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is CCCCN(CCC)C1CC(N2CC(n3nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c4c(N)ncnc43)C(C)(C)CC2C)C1.

What is the InChIKey of N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is AEMRPTBHVHPHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FN8O2/c1-7-9-17-46(16-8-2)29-19-30(20-29)47-23-33(39(4,5)21-25(47)3)48-37-34(36(41)43-24-44-37)35(45-48)27-12-10-26(11-13-27)22-42-38(49)31-18-28(40)14-15-32(31)50-6/h10-15,18,24-25,29-30,33H,7-9,16-17,19-23H2,1-6H3,(H,42,49)(H2,41,43,44).

What are the key properties of N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 684.91 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[3-[butyl(propyl)amino]cyclobutyl]-4,4,6-trimethylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 170609616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).