tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28IN7O2 — CID 118573419

About tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118573419) has the molecular formula C25H28IN7O2 and a molecular weight of 585.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118573419
• Molecular Formula: C25H28IN7O2
• Molecular Weight: 585.45 g/mol
• Exact Mass: 585.13
• IUPAC Name: tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)n1nc(I)c2c(N)ncnc21
• InChI: InChI=1S/C25H28IN7O2/c1-15(33-23-19(21(26)30-33)22(27)28-14-29-23)18-13-17-7-5-6-10-32(17)20(18)16-8-11-31(12-9-16)24(34)35-25(2,3)4/h5-8,10,13-15H,9,11-12H2,1-4H3,(H2,27,28,29)
• InChIKey: PGCCBASKAFICRJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	4.90
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 tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118573419) is tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)n1nc(I)c2c(N)ncnc21.

What is the InChIKey of tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is PGCCBASKAFICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN7O2/c1-15(33-23-19(21(26)30-33)22(27)28-14-29-23)18-13-17-7-5-6-10-32(17)20(18)16-8-11-31(12-9-16)24(34)35-25(2,3)4/h5-8,10,13-15H,9,11-12H2,1-4H3,(H2,27,28,29).

What are the key properties of tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 585.45 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118573419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).