1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H14ClFIN7 — CID 69089077

About 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69089077) has the molecular formula C21H14ClFIN7 and a molecular weight of 545.75 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 69089077
• Molecular Formula: C21H14ClFIN7
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.00
• IUPAC Name: 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(CI)nn2Cc1nc2c(F)cccc2nc1-c1ccccc1Cl
• InChI: InChI=1S/C21H14ClFIN7/c22-12-5-2-1-4-11(12)18-16(29-19-13(23)6-3-7-14(19)28-18)9-31-21-17(15(8-24)30-31)20(25)26-10-27-21/h1-7,10H,8-9H2,(H2,25,26,27)
• InChIKey: VQXKBARJEGQHCT-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 95.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 69089077) is 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(CI)nn2Cc1nc2c(F)cccc2nc1-c1ccccc1Cl.

What is the InChIKey of 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VQXKBARJEGQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFIN7/c22-12-5-2-1-4-11(12)18-16(29-19-13(23)6-3-7-14(19)28-18)9-31-21-17(15(8-24)30-31)20(25)26-10-27-21/h1-7,10H,8-9H2,(H2,25,26,27).

What are the key properties of 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 545.75 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69089077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).