3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C27H27FN8O2 — CID 58515055

About 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515055) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 58515055
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N1CCN(CCO)CC1
• InChI: InChI=1S/C27H27FN8O2/c28-20-12-18(13-21(38)14-20)24-23-25(29)30-16-31-27(23)36(33-24)15-19-11-17-3-1-2-4-22(17)32-26(19)35-7-5-34(6-8-35)9-10-37/h1-4,11-14,16,37-38H,5-10,15H2,(H2,29,30,31)
• InChIKey: OAHKZVRBWYRODL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515055) is 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N1CCN(CCO)CC1.

What is the InChIKey of 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is OAHKZVRBWYRODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c28-20-12-18(13-21(38)14-20)24-23-25(29)30-16-31-27(23)36(33-24)15-19-11-17-3-1-2-4-22(17)32-26(19)35-7-5-34(6-8-35)9-10-37/h1-4,11-14,16,37-38H,5-10,15H2,(H2,29,30,31).

What are the key properties of 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 514.57 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).