3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C29H31FN8O2 — CID 58515066

About 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515066) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• PubChem CID: 58515066
• Molecular Formula: C29H31FN8O2
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• SMILES: CNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N(C)CCN1CCOCC1
• InChI: InChI=1S/C29H31FN8O2/c1-31-27-25-26(20-14-22(30)16-23(39)15-20)35-38(29(25)33-18-32-27)17-21-13-19-5-3-4-6-24(19)34-28(21)36(2)7-8-37-9-11-40-12-10-37/h3-6,13-16,18,39H,7-12,17H2,1-2H3,(H,31,32,33)
• InChIKey: PAWZAVRYFYVNCJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The IUPAC name of 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515066) is 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The canonical SMILES for 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N(C)CCN1CCOCC1.

What is the InChIKey of 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The InChIKey is PAWZAVRYFYVNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-31-27-25-26(20-14-22(30)16-23(39)15-20)35-38(29(25)33-18-32-27)17-21-13-19-5-3-4-6-24(19)34-28(21)36(2)7-8-37-9-11-40-12-10-37/h3-6,13-16,18,39H,7-12,17H2,1-2H3,(H,31,32,33).

What are the key properties of 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 542.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58515066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).