3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C27H25FN4O5S — CID 153071842

About 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 153071842) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 153071842
• Molecular Formula: C27H25FN4O5S
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.15
• IUPAC Name: 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: C#CCNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C27H25FN4O5S/c1-2-13-29-27-30-20(16-22(31-27)18-5-12-25-26(15-18)37-17-36-25)8-11-24(33)23-4-3-14-32(23)38(34,35)21-9-6-19(28)7-10-21/h1,5-7,9-10,12,15-16,23H,3-4,8,11,13-14,17H2,(H,29,30,31)/t23-/m0/s1
• InChIKey: VLMUHFJZAVFOJK-QHCPKHFHSA-N
• XLogP: 3.41
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 153071842) is 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is C#CCNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3c(c2)OCO3)n1.

What is the InChIKey of 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The InChIKey is VLMUHFJZAVFOJK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-2-13-29-27-30-20(16-22(31-27)18-5-12-25-26(15-18)37-17-36-25)8-11-24(33)23-4-3-14-32(23)38(34,35)21-9-6-19(28)7-10-21/h1,5-7,9-10,12,15-16,23H,3-4,8,11,13-14,17H2,(H,29,30,31)/t23-/m0/s1.

What are the key properties of 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 536.59 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 153071842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).