tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H39IN6O3Si — CID 167376030

About tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167376030) has the molecular formula C29H39IN6O3Si and a molecular weight of 674.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 167376030
• Molecular Formula: C29H39IN6O3Si
• Molecular Weight: 674.66 g/mol
• Exact Mass: 674.19
• IUPAC Name: tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3I)cn(COCC[Si](C)(C)C)c2c1
• InChI: InChI=1S/C29H39IN6O3Si/c1-29(2,3)39-28(37)35-12-8-9-21(17-35)33-27-32-16-24(30)26(34-27)23-18-36(19-38-13-14-40(5,6)7)25-15-20(31-4)10-11-22(23)25/h10-11,15-16,18,21H,8-9,12-14,17,19H2,1-3,5-7H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: LWMLAILHAMUPDN-NRFANRHFSA-N
• XLogP: 7.38
• TPSA: 85.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.66
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167376030) is tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is [C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3I)cn(COCC[Si](C)(C)C)c2c1.

What is the InChIKey of tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is LWMLAILHAMUPDN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H39IN6O3Si/c1-29(2,3)39-28(37)35-12-8-9-21(17-35)33-27-32-16-24(30)26(34-27)23-18-36(19-38-13-14-40(5,6)7)25-15-20(31-4)10-11-22(23)25/h10-11,15-16,18,21H,8-9,12-14,17,19H2,1-3,5-7H3,(H,32,33,34)/t21-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 674.66 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167376030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).