tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane

C31H44Cl2I2N8O7S3 — CID 165021233

About tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane

tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane (PubChem CID 165021233) has the molecular formula C31H44Cl2I2N8O7S3 and a molecular weight of 1061.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane
• PubChem CID: 165021233
• Molecular Formula: C31H44Cl2I2N8O7S3
• Molecular Weight: 1061.66 g/mol
• Exact Mass: 1060.00
• IUPAC Name: tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane
• SMILES: C=C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.C=C[C@@H](Cn1cc(I)c2c(Cl)ncnc21)NC(=O)OC(C)(C)C.Clc1ncnc2[nH]cc(I)c12.S.S
• InChI: InChI=1S/C15H18ClIN4O2.C10H19NO5S.C6H3ClIN3.2H2S/c1-5-9(20-14(22)23-15(2,3)4)6-21-7-10(17)11-12(16)18-8-19-13(11)21;1-6-8(7-15-17(5,13)14)11-9(12)16-10(2,3)4;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h5,7-9H,1,6H2,2-4H3,(H,20,22);6,8H,1,7H2,2-5H3,(H,11,12);1-2H,(H,9,10,11);2*1H2/t9-;8-;;;/m00.../s1
• InChIKey: LEPLVQOTZHDPSV-CTUBJQBBSA-N
• XLogP: 7.25
• TPSA: 192.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.66
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane?

The IUPAC name of tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane (CID 165021233) is tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane.

What is the SMILES notation for tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane?

The canonical SMILES for tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane is C=C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.C=C[C@@H](Cn1cc(I)c2c(Cl)ncnc21)NC(=O)OC(C)(C)C.Clc1ncnc2[nH]cc(I)c12.S.S.

What is the InChIKey of tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane?

The InChIKey is LEPLVQOTZHDPSV-CTUBJQBBSA-N. The full InChI is InChI=1S/C15H18ClIN4O2.C10H19NO5S.C6H3ClIN3.2H2S/c1-5-9(20-14(22)23-15(2,3)4)6-21-7-10(17)11-12(16)18-8-19-13(11)21;1-6-8(7-15-17(5,13)14)11-9(12)16-10(2,3)4;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h5,7-9H,1,6H2,2-4H3,(H,20,22);6,8H,1,7H2,2-5H3,(H,11,12);1-2H,(H,9,10,11);2*1H2/t9-;8-;;;/m00.../s1.

What are the key properties of tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane?

tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane has a molecular weight of 1061.66 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane is sourced from PubChem (CID 165021233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).