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

C33H30N8O7S — CID 10212021

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

4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (PubChem CID 10212021) has the molecular formula C33H30N8O7S and a molecular weight of 682.72 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
• PubChem CID: 10212021
• Molecular Formula: C33H30N8O7S
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.20
• IUPAC Name: 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C33H30N8O7S/c1-22(2)23-14-15-27(37-21-23)49(43,44)41-29-28(48-25-12-5-4-11-24(25)45-3)32(40-31(39-29)30-35-17-10-18-36-30)46-19-8-9-20-47-33(42)38-26-13-6-7-16-34-26/h4-7,10-18,21-22H,19-20H2,1-3H3,(H,34,38,42)(H,39,40,41)
• InChIKey: WNZCETGZRMZIMR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 189.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	5.08
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-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate?

The IUPAC name of 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (CID 10212021) is 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

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

The canonical SMILES for 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1ccccn1.

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

The InChIKey is WNZCETGZRMZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O7S/c1-22(2)23-14-15-27(37-21-23)49(43,44)41-29-28(48-25-12-5-4-11-24(25)45-3)32(40-31(39-29)30-35-17-10-18-36-30)46-19-8-9-20-47-33(42)38-26-13-6-7-16-34-26/h4-7,10-18,21-22H,19-20H2,1-3H3,(H,34,38,42)(H,39,40,41).

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

4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate has a molecular weight of 682.72 g/mol, XLogP of 5.08, 12 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-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 10212021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).