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

C27H24N6O7S — CID 142655963

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

4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate (PubChem CID 142655963) has the molecular formula C27H24N6O7S and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate.

Molecular Properties

• Compound Name: 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate
• PubChem CID: 142655963
• Molecular Formula: C27H24N6O7S
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.14
• IUPAC Name: 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(N)=O
• InChI: InChI=1S/C27H24N6O7S/c1-18-9-10-22(30-17-18)41(35,36)33-25-23(40-21-8-4-3-7-20(21)37-2)26(38-15-5-6-16-39-27(28)34)32-24(31-25)19-11-13-29-14-12-19/h3-4,7-14,17H,15-16H2,1-2H3,(H2,28,34)(H,31,32,33)
• InChIKey: VAUXRAFAGWVTNL-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 177.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate?

The IUPAC name of 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate (CID 142655963) is 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate.

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

The canonical SMILES for 4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(N)=O.

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

The InChIKey is VAUXRAFAGWVTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O7S/c1-18-9-10-22(30-17-18)41(35,36)33-25-23(40-21-8-4-3-7-20(21)37-2)26(38-15-5-6-16-39-27(28)34)32-24(31-25)19-11-13-29-14-12-19/h3-4,7-14,17H,15-16H2,1-2H3,(H2,28,34)(H,31,32,33).

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

4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate has a molecular weight of 576.59 g/mol, XLogP of 3.32, 10 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-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate is sourced from PubChem (CID 142655963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).