2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde

C29H21F2N5O3 — CID 174665778

About 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde

2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174665778) has the molecular formula C29H21F2N5O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• PubChem CID: 174665778
• Molecular Formula: C29H21F2N5O3
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• SMILES: CC(C1=C(c2cccc(F)c2)C(C=O)c2cc(F)ccc2O1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
• InChI: InChI=1S/C29H21F2N5O3/c1-15(36-29-25(28(32)33-14-34-29)26(35-36)17-5-3-7-20(38)11-17)27-24(16-4-2-6-18(30)10-16)22(13-37)21-12-19(31)8-9-23(21)39-27/h2-15,22,38H,1H3,(H2,32,33,34)
• InChIKey: FGDIOLOMFYZNKB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The IUPAC name of 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174665778) is 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

What is the SMILES notation for 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The canonical SMILES for 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is CC(C1=C(c2cccc(F)c2)C(C=O)c2cc(F)ccc2O1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21.

What is the InChIKey of 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The InChIKey is FGDIOLOMFYZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O3/c1-15(36-29-25(28(32)33-14-34-29)26(35-36)17-5-3-7-20(38)11-17)27-24(16-4-2-6-18(30)10-16)22(13-37)21-12-19(31)8-9-23(21)39-27/h2-15,22,38H,1H3,(H2,32,33,34).

What are the key properties of 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 525.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).