2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C32H33ClN6O9S — CID 54532830

About 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 54532830) has the molecular formula C32H33ClN6O9S and a molecular weight of 713.17 g/mol. Its IUPAC name is 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 54532830
• Molecular Formula: C32H33ClN6O9S
• Molecular Weight: 713.17 g/mol
• Exact Mass: 712.17
• IUPAC Name: 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(CCC(=O)N4CCOCC4)cc3)ncnc2OCCOC(=O)Nc2ccccn2)c1
• InChI: InChI=1S/C32H33ClN6O9S/c1-44-23-8-11-25(33)26(20-23)48-29-30(35-21-36-31(29)46-18-19-47-32(41)37-27-4-2-3-13-34-27)38-49(42,43)24-9-5-22(6-10-24)7-12-28(40)39-14-16-45-17-15-39/h2-6,8-11,13,20-21H,7,12,14-19H2,1H3,(H,34,37,41)(H,35,36,38)
• InChIKey: YXSMODVIKZILHL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 180.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.17
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 54532830) is 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(CCC(=O)N4CCOCC4)cc3)ncnc2OCCOC(=O)Nc2ccccn2)c1.

What is the InChIKey of 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is YXSMODVIKZILHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O9S/c1-44-23-8-11-25(33)26(20-23)48-29-30(35-21-36-31(29)46-18-19-47-32(41)37-27-4-2-3-13-34-27)38-49(42,43)24-9-5-22(6-10-24)7-12-28(40)39-14-16-45-17-15-39/h2-6,8-11,13,20-21H,7,12,14-19H2,1H3,(H,34,37,41)(H,35,36,38).

What are the key properties of 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 713.17 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 54532830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).