4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate

C33H36N6O7S — CID 10122442

About 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate

4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate (PubChem CID 10122442) has the molecular formula C33H36N6O7S and a molecular weight of 660.75 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate.

Molecular Properties

• Compound Name: 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate
• PubChem CID: 10122442
• Molecular Formula: C33H36N6O7S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.24
• IUPAC Name: 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate
• SMILES: CCCCNC(=O)OCC#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
• InChI: InChI=1S/C33H36N6O7S/c1-5-6-17-35-33(40)45-21-10-9-20-44-32-29(46-27-12-8-7-11-26(27)43-4)31(37-30(38-32)24-15-18-34-19-16-24)39-47(41,42)28-14-13-25(22-36-28)23(2)3/h7-8,11-16,18-19,22-23H,5-6,17,20-21H2,1-4H3,(H,35,40)(H,37,38,39)
• InChIKey: UUIMPPMXRVSIPX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 163.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate?

The IUPAC name of 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate (CID 10122442) is 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate.

What is the SMILES notation for 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate?

The canonical SMILES for 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate is CCCCNC(=O)OCC#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC.

What is the InChIKey of 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate?

The InChIKey is UUIMPPMXRVSIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O7S/c1-5-6-17-35-33(40)45-21-10-9-20-44-32-29(46-27-12-8-7-11-26(27)43-4)31(37-30(38-32)24-15-18-34-19-16-24)39-47(41,42)28-14-13-25(22-36-28)23(2)3/h7-8,11-16,18-19,22-23H,5-6,17,20-21H2,1-4H3,(H,35,40)(H,37,38,39).

What are the key properties of 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate?

4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate has a molecular weight of 660.75 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate is sourced from PubChem (CID 10122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).