2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde

C26H28IN3O3 — CID 89066277

About 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde

2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde (PubChem CID 89066277) has the molecular formula C26H28IN3O3 and a molecular weight of 557.43 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde
• PubChem CID: 89066277
• Molecular Formula: C26H28IN3O3
• Molecular Weight: 557.43 g/mol
• Exact Mass: 557.12
• IUPAC Name: 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde
• SMILES: COc1ccc(-c2cnc(I)nc2N(C)CCCOc2ccc3c(c2)CC[C@H]3CC=O)cc1
• InChI: InChI=1S/C26H28IN3O3/c1-30(25-24(17-28-26(27)29-25)18-6-8-21(32-2)9-7-18)13-3-15-33-22-10-11-23-19(12-14-31)4-5-20(23)16-22/h6-11,14,16-17,19H,3-5,12-13,15H2,1-2H3/t19-/m0/s1
• InChIKey: DPINBGKOMAIAPS-IBGZPJMESA-N
• XLogP: 5.28
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?

The IUPAC name of 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde (CID 89066277) is 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde is COc1ccc(-c2cnc(I)nc2N(C)CCCOc2ccc3c(c2)CC[C@H]3CC=O)cc1.

What is the InChIKey of 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?

The InChIKey is DPINBGKOMAIAPS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28IN3O3/c1-30(25-24(17-28-26(27)29-25)18-6-8-21(32-2)9-7-18)13-3-15-33-22-10-11-23-19(12-14-31)4-5-20(23)16-22/h6-11,14,16-17,19H,3-5,12-13,15H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde?

2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde has a molecular weight of 557.43 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[[2-iodo-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetaldehyde is sourced from PubChem (CID 89066277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).