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;formic acid

C30H36IN7O4 — CID 118131252

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;formic acid

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;formic acid (PubChem CID 118131252) has the molecular formula C30H36IN7O4 and a molecular weight of 685.57 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;formic acid.

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;formic acid
• PubChem CID: 118131252
• Molecular Formula: C30H36IN7O4
• Molecular Weight: 685.57 g/mol
• Exact Mass: 685.19
• 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;formic acid
• SMILES: CC(C)N1CCC(N2CC=C(c3c(C(C)n4nc(I)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)CC1.O=CO
• InChI: InChI=1S/C29H34IN7O2.CH2O2/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;2-1-3/h4-8,16-18,20H,9-15H2,1-3H3,(H2,31,32,33);1H,(H,2,3)
• InChIKey: KZNZVKWSYBDYIB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 143.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;formic acid?

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;formic acid (CID 118131252) 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;formic acid.

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;formic acid?

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;formic acid is CC(C)N1CCC(N2CC=C(c3c(C(C)n4nc(I)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)CC1.O=CO.

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;formic acid?

The InChIKey is KZNZVKWSYBDYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34IN7O2.CH2O2/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;2-1-3/h4-8,16-18,20H,9-15H2,1-3H3,(H2,31,32,33);1H,(H,2,3).

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;formic acid?

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;formic acid has a molecular weight of 685.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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;formic acid is sourced from PubChem (CID 118131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).