3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one

C22H21IN6O2 — CID 118131499

About 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one (PubChem CID 118131499) has the molecular formula C22H21IN6O2 and a molecular weight of 528.35 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one
• PubChem CID: 118131499
• Molecular Formula: C22H21IN6O2
• Molecular Weight: 528.35 g/mol
• Exact Mass: 528.08
• IUPAC Name: 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CCCN(C)C1)n1nc(I)c2c(N)ncnc21
• InChI: InChI=1S/C22H21IN6O2/c1-12(29-21-17(19(23)27-29)20(24)25-11-26-21)18-16(13-6-5-9-28(2)10-13)14-7-3-4-8-15(14)22(30)31-18/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H2,24,25,26)
• InChIKey: KOGMVPLQSKRCNV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.35
LogP ≤ 5	3.45
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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one?

The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one (CID 118131499) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one.

What is the SMILES notation for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one?

The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CCCN(C)C1)n1nc(I)c2c(N)ncnc21.

What is the InChIKey of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one?

The InChIKey is KOGMVPLQSKRCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN6O2/c1-12(29-21-17(19(23)27-29)20(24)25-11-26-21)18-16(13-6-5-9-28(2)10-13)14-7-3-4-8-15(14)22(30)31-18/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H2,24,25,26).

What are the key properties of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one?

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one has a molecular weight of 528.35 g/mol, XLogP of 3.45, 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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)isochromen-1-one is sourced from PubChem (CID 118131499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).