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

C33H35N7O8S — CID 10146640

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

4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate (PubChem CID 10146640) has the molecular formula C33H35N7O8S and a molecular weight of 689.75 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-pyridin-2-ylcarbamate.

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-pyridin-2-ylcarbamate
• PubChem CID: 10146640
• Molecular Formula: C33H35N7O8S
• Molecular Weight: 689.75 g/mol
• Exact Mass: 689.23
• 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-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C33H35N7O8S/c1-23(2)24-13-14-28(35-22-24)49(42,43)39-30-29(48-26-11-5-4-10-25(26)44-3)31(38-32(37-30)40-16-20-45-21-17-40)46-18-8-9-19-47-33(41)36-27-12-6-7-15-34-27/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,34,36,41)(H,37,38,39)
• InChIKey: ITRTVLHSTSAZIL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 176.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.75
LogP ≤ 5	4.46
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)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate?

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-pyridin-2-ylcarbamate (CID 10146640) is 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate.

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-pyridin-2-ylcarbamate?

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-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1.

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-pyridin-2-ylcarbamate?

The InChIKey is ITRTVLHSTSAZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O8S/c1-23(2)24-13-14-28(35-22-24)49(42,43)39-30-29(48-26-11-5-4-10-25(26)44-3)31(38-32(37-30)40-16-20-45-21-17-40)46-18-8-9-19-47-33(41)36-27-12-6-7-15-34-27/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,34,36,41)(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-pyridin-2-ylcarbamate?

4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate has a molecular weight of 689.75 g/mol, XLogP of 4.46, 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)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 10146640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).