4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate

C34H36N6O8S — CID 10212088

About 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate

4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate (PubChem CID 10212088) has the molecular formula C34H36N6O8S and a molecular weight of 688.76 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate.

Molecular Properties

• Compound Name: 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate
• PubChem CID: 10212088
• Molecular Formula: C34H36N6O8S
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.23
• IUPAC Name: 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
• InChI: InChI=1S/C34H36N6O8S/c1-24(2)25-15-16-29(35-23-25)49(42,43)39-31-30(48-28-14-8-7-13-27(28)44-3)32(38-33(37-31)40-17-21-45-22-18-40)46-19-9-10-20-47-34(41)36-26-11-5-4-6-12-26/h4-8,11-16,23-24H,17-22H2,1-3H3,(H,36,41)(H,37,38,39)
• InChIKey: XSAFCBSWMREXMT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 163.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	5.06
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-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate?

The IUPAC name of 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate (CID 10212088) is 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate.

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

The canonical SMILES for 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1.

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

The InChIKey is XSAFCBSWMREXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O8S/c1-24(2)25-15-16-29(35-23-25)49(42,43)39-31-30(48-28-14-8-7-13-27(28)44-3)32(38-33(37-31)40-17-21-45-22-18-40)46-19-9-10-20-47-34(41)36-26-11-5-4-6-12-26/h4-8,11-16,23-24H,17-22H2,1-3H3,(H,36,41)(H,37,38,39).

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

4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate has a molecular weight of 688.76 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-phenylcarbamate is sourced from PubChem (CID 10212088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).