N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C29H29N7O7S3 — CID 18184247

About N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 18184247) has the molecular formula C29H29N7O7S3 and a molecular weight of 683.79 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 18184247
• Molecular Formula: C29H29N7O7S3
• Molecular Weight: 683.79 g/mol
• Exact Mass: 683.13
• IUPAC Name: N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H29N7O7S3/c1-19(2)20-11-12-23(32-18-20)45(37,38)36-26-25(43-22-9-5-4-8-21(22)41-3)29(35-28(34-26)27-30-13-7-14-31-27)42-16-15-33-46(39,40)24-10-6-17-44-24/h4-14,17-19,33H,15-16H2,1-3H3,(H,34,35,36)
• InChIKey: ZVUGNKIOWAEZDE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 184.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.79
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 18184247) is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

What is the SMILES notation for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1cccs1.

What is the InChIKey of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The InChIKey is ZVUGNKIOWAEZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O7S3/c1-19(2)20-11-12-23(32-18-20)45(37,38)36-26-25(43-22-9-5-4-8-21(22)41-3)29(35-28(34-26)27-30-13-7-14-31-27)42-16-15-33-46(39,40)24-10-6-17-44-24/h4-14,17-19,33H,15-16H2,1-3H3,(H,34,35,36).

What are the key properties of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 683.79 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 18184247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).