1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C20H12ClFIN7 — CID 25096288

IUPAC1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2Cc1nc2cccc(F)c2nc1-c1ccccc1Cl
InChIInChI=1S/C20H12ClFIN7/c21-11-5-2-1-4-10(11)16-14(27-13-7-3-6-12(22)17(13)28-16)8-30-20-15(18(23)29-30)19(24)25-9-26-20/h1-7,9H,8H2,(H2,24,25,26)
InChIKeyJFVBFHDHKFMLMW-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.46
Rot. Bonds3

About 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25096288) has the molecular formula C20H12ClFIN7 and a molecular weight of 531.72 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25096288
Molecular FormulaC20H12ClFIN7
Molecular Weight531.72 g/mol
Exact Mass530.99
IUPAC Name1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2Cc1nc2cccc(F)c2nc1-c1ccccc1Cl
InChIInChI=1S/C20H12ClFIN7/c21-11-5-2-1-4-10(11)16-14(27-13-7-3-6-12(22)17(13)28-16)8-30-20-15(18(23)29-30)19(24)25-9-26-20/h1-7,9H,8H2,(H2,24,25,26)
InChIKeyJFVBFHDHKFMLMW-UHFFFAOYSA-N
XLogP4.46
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 25096288) is 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2Cc1nc2cccc(F)c2nc1-c1ccccc1Cl.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JFVBFHDHKFMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFIN7/c21-11-5-2-1-4-10(11)16-14(27-13-7-3-6-12(22)17(13)28-16)8-30-20-15(18(23)29-30)19(24)25-9-26-20/h1-7,9H,8H2,(H2,24,25,26).
What are the key properties of 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 531.72 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25096288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).