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

C30H24FN5O3 — CID 174665852

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

2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174665852) has the molecular formula C30H24FN5O3 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• PubChem CID: 174665852
• Molecular Formula: C30H24FN5O3
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• SMILES: COc1ccccc1-c1nn(C(C)C2=C(c3cccc(F)c3)C(C=O)c3ccccc3O2)c2ncnc(N)c12
• InChI: InChI=1S/C30H24FN5O3/c1-17(36-30-26(29(32)33-16-34-30)27(35-36)21-11-4-5-12-23(21)38-2)28-25(18-8-7-9-19(31)14-18)22(15-37)20-10-3-6-13-24(20)39-28/h3-17,22H,1-2H3,(H2,32,33,34)
• InChIKey: YLCUQUSVJQWERZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The IUPAC name of 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174665852) is 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

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

The canonical SMILES for 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is COc1ccccc1-c1nn(C(C)C2=C(c3cccc(F)c3)C(C=O)c3ccccc3O2)c2ncnc(N)c12.

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

The InChIKey is YLCUQUSVJQWERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O3/c1-17(36-30-26(29(32)33-16-34-30)27(35-36)21-11-4-5-12-23(21)38-2)28-25(18-8-7-9-19(31)14-18)22(15-37)20-10-3-6-13-24(20)39-28/h3-17,22H,1-2H3,(H2,32,33,34).

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

2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 521.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).