4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate

C31H31N7O8S — CID 10211781

About 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate

4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (PubChem CID 10211781) has the molecular formula C31H31N7O8S and a molecular weight of 661.70 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
• PubChem CID: 10211781
• Molecular Formula: C31H31N7O8S
• Molecular Weight: 661.70 g/mol
• Exact Mass: 661.20
• IUPAC Name: 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C31H31N7O8S/c1-22-12-13-26(33-21-22)47(40,41)37-28-27(46-24-10-4-3-9-23(24)42-2)29(36-30(35-28)38-15-19-43-20-16-38)44-17-7-8-18-45-31(39)34-25-11-5-6-14-32-25/h3-6,9-14,21H,15-20H2,1-2H3,(H,32,34,39)(H,35,36,37)
• InChIKey: PIWOCJNYDKRQRS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 176.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (CID 10211781) is 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

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

The canonical SMILES for 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1.

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

The InChIKey is PIWOCJNYDKRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O8S/c1-22-12-13-26(33-21-22)47(40,41)37-28-27(46-24-10-4-3-9-23(24)42-2)29(36-30(35-28)38-15-19-43-20-16-38)44-17-7-8-18-45-31(39)34-25-11-5-6-14-32-25/h3-6,9-14,21H,15-20H2,1-2H3,(H,32,34,39)(H,35,36,37).

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

4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate has a molecular weight of 661.70 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 10211781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).