3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one

C34H31FN6O3 — CID 118131183

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one (PubChem CID 118131183) has the molecular formula C34H31FN6O3 and a molecular weight of 590.66 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one
• PubChem CID: 118131183
• Molecular Formula: C34H31FN6O3
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.24
• IUPAC Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1-c1cccc(CN2CCCCC2)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C34H31FN6O3/c1-20(41-33-29(32(36)37-19-38-33)30(39-41)23-15-24(35)17-25(42)16-23)31-28(26-10-3-4-11-27(26)34(43)44-31)22-9-7-8-21(14-22)18-40-12-5-2-6-13-40/h3-4,7-11,14-17,19-20,42H,2,5-6,12-13,18H2,1H3,(H2,36,37,38)
• InChIKey: WCKOALZLTXREHD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one?

The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one (CID 118131183) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one.

What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one?

The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1cccc(CN2CCCCC2)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one?

The InChIKey is WCKOALZLTXREHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3/c1-20(41-33-29(32(36)37-19-38-33)30(39-41)23-15-24(35)17-25(42)16-23)31-28(26-10-3-4-11-27(26)34(43)44-31)22-9-7-8-21(14-22)18-40-12-5-2-6-13-40/h3-4,7-11,14-17,19-20,42H,2,5-6,12-13,18H2,1H3,(H2,36,37,38).

What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one?

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one has a molecular weight of 590.66 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one is sourced from PubChem (CID 118131183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).