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

C₂₇H₂₀FN₇O — CID 58515036

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

3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515036) has the molecular formula C₂₇H₂₀FN₇O and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 58515036
• Molecular Formula: C₂₇H₂₀FN₇O
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.17
• IUPAC Name: 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: Cc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H20FN7O/c1-15-6-7-30-12-21(15)24-18(8-16-4-2-3-5-22(16)33-24)13-35-27-23(26(29)31-14-32-27)25(34-35)17-9-19(28)11-20(36)10-17/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
• InChIKey: MUEGMSPBDNEYSQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 115.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515036) is 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)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-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

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

The InChIKey is MUEGMSPBDNEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O/c1-15-6-7-30-12-21(15)24-18(8-16-4-2-3-5-22(16)33-24)13-35-27-23(26(29)31-14-32-27)25(34-35)17-9-19(28)11-20(36)10-17/h2-12,14,36H,13H2,1H3,(H2,29,31,32).

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

3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 477.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58515036 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.