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

C29H34IN7O2 — CID 118131253

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

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one (PubChem CID 118131253) has the molecular formula C29H34IN7O2 and a molecular weight of 639.54 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
• PubChem CID: 118131253
• Molecular Formula: C29H34IN7O2
• Molecular Weight: 639.54 g/mol
• Exact Mass: 639.18
• IUPAC Name: 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
• SMILES: CC(C)N1CCC(N2CC=C(c3c(C(C)n4nc(I)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)CC1
• InChI: InChI=1S/C29H34IN7O2/c1-17(2)35-14-10-20(11-15-35)36-12-8-19(9-13-36)23-21-6-4-5-7-22(21)29(38)39-25(23)18(3)37-28-24(26(30)34-37)27(31)32-16-33-28/h4-8,16-18,20H,9-15H2,1-3H3,(H2,31,32,33)
• InChIKey: IMLALQWUAUMJPB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one?

The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one (CID 118131253) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one?

The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one is CC(C)N1CCC(N2CC=C(c3c(C(C)n4nc(I)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)CC1.

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

The InChIKey is IMLALQWUAUMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34IN7O2/c1-17(2)35-14-10-20(11-15-35)36-12-8-19(9-13-36)23-21-6-4-5-7-22(21)29(38)39-25(23)18(3)37-28-24(26(30)34-37)27(31)32-16-33-28/h4-8,16-18,20H,9-15H2,1-3H3,(H2,31,32,33).

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

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one has a molecular weight of 639.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one is sourced from PubChem (CID 118131253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).