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

C30H24FN5O4S — CID 174678002

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

2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174678002) has the molecular formula C30H24FN5O4S and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• PubChem CID: 174678002
• Molecular Formula: C30H24FN5O4S
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.15
• IUPAC Name: 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• SMILES: CC(C1=C(c2cccc(F)c2)C(C=O)c2ccccc2O1)n1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C30H24FN5O4S/c1-17(28-25(19-6-5-7-20(31)14-19)23(15-37)22-8-3-4-9-24(22)40-28)36-30-26(29(32)33-16-34-30)27(35-36)18-10-12-21(13-11-18)41(2,38)39/h3-17,23H,1-2H3,(H2,32,33,34)
• InChIKey: WXSAMMZCVKQDGR-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 130.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	4.97
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 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The IUPAC name of 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174678002) is 2-[1-[4-amino-3-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The canonical SMILES for 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is CC(C1=C(c2cccc(F)c2)C(C=O)c2ccccc2O1)n1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21.

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

The InChIKey is WXSAMMZCVKQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O4S/c1-17(28-25(19-6-5-7-20(31)14-19)23(15-37)22-8-3-4-9-24(22)40-28)36-30-26(29(32)33-16-34-30)27(35-36)18-10-12-21(13-11-18)41(2,38)39/h3-17,23H,1-2H3,(H2,32,33,34).

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

2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 569.62 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174678002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).