3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde

C36H26FN5O4 — CID 118131421

About 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde

3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde (PubChem CID 118131421) has the molecular formula C36H26FN5O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde
• PubChem CID: 118131421
• Molecular Formula: C36H26FN5O4
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.20
• IUPAC Name: 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde
• SMILES: CC(c1oc(=O)c2ccccc2c1-c1cccc(C=O)c1)n1nc(-c2cc(F)cc(OCc3ccccc3)c2)c2c(N)ncnc21
• InChI: InChI=1S/C36H26FN5O4/c1-21(33-30(24-11-7-10-23(14-24)18-43)28-12-5-6-13-29(28)36(44)46-33)42-35-31(34(38)39-20-40-35)32(41-42)25-15-26(37)17-27(16-25)45-19-22-8-3-2-4-9-22/h2-18,20-21H,19H2,1H3,(H2,38,39,40)
• InChIKey: QRYZTIRMULSWSA-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde?

The IUPAC name of 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde (CID 118131421) is 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde.

What is the SMILES notation for 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde?

The canonical SMILES for 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde is CC(c1oc(=O)c2ccccc2c1-c1cccc(C=O)c1)n1nc(-c2cc(F)cc(OCc3ccccc3)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde?

The InChIKey is QRYZTIRMULSWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN5O4/c1-21(33-30(24-11-7-10-23(14-24)18-43)28-12-5-6-13-29(28)36(44)46-33)42-35-31(34(38)39-20-40-35)32(41-42)25-15-26(37)17-27(16-25)45-19-22-8-3-2-4-9-22/h2-18,20-21H,19H2,1H3,(H2,38,39,40).

What are the key properties of 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde?

3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde has a molecular weight of 611.63 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde is sourced from PubChem (CID 118131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).