3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one

C21H15IN6O2 — CID 118131028

About 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one (PubChem CID 118131028) has the molecular formula C21H15IN6O2 and a molecular weight of 510.30 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
• PubChem CID: 118131028
• Molecular Formula: C21H15IN6O2
• Molecular Weight: 510.30 g/mol
• Exact Mass: 510.03
• IUPAC Name: 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21
• InChI: InChI=1S/C21H15IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(14-8-4-5-9-24-14)12-6-2-3-7-13(12)21(29)30-17/h2-11H,1H3,(H2,23,25,26)
• InChIKey: PLJRNMSAHMSOCX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.30
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?

The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one (CID 118131028) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one.

What is the SMILES notation for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?

The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21.

What is the InChIKey of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?

The InChIKey is PLJRNMSAHMSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(14-8-4-5-9-24-14)12-6-2-3-7-13(12)21(29)30-17/h2-11H,1H3,(H2,23,25,26).

What are the key properties of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one has a molecular weight of 510.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one is sourced from PubChem (CID 118131028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).