4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate

C35H33N7O7S — CID 10168939

About 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate

4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (PubChem CID 10168939) has the molecular formula C35H33N7O7S and a molecular weight of 695.76 g/mol. Its IUPAC name is 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
• PubChem CID: 10168939
• Molecular Formula: C35H33N7O7S
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.22
• IUPAC Name: 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C35H33N7O7S/c1-35(2,3)24-15-17-25(18-16-24)50(44,45)42-30-29(49-27-13-6-5-12-26(27)46-4)33(41-32(40-30)31-37-20-11-21-38-31)47-22-9-10-23-48-34(43)39-28-14-7-8-19-36-28/h5-8,11-21H,22-23H2,1-4H3,(H,36,39,43)(H,40,41,42)
• InChIKey: CQOFOENPMPKYGT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 176.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate?

The IUPAC name of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (CID 10168939) is 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1ccccn1.

What is the InChIKey of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate?

The InChIKey is CQOFOENPMPKYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O7S/c1-35(2,3)24-15-17-25(18-16-24)50(44,45)42-30-29(49-27-13-6-5-12-26(27)46-4)33(41-32(40-30)31-37-20-11-21-38-31)47-22-9-10-23-48-34(43)39-28-14-7-8-19-36-28/h5-8,11-21H,22-23H2,1-4H3,(H,36,39,43)(H,40,41,42).

What are the key properties of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate?

4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate has a molecular weight of 695.76 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 10168939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).