N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C31H28N8O6S — CID 10282919

About N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10282919) has the molecular formula C31H28N8O6S and a molecular weight of 640.68 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 10282919
• Molecular Formula: C31H28N8O6S
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.19
• IUPAC Name: N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCOc1ncccn1
• InChI: InChI=1S/C31H28N8O6S/c1-21(2)22-12-13-25(36-20-22)46(40,41)39-27-26(45-24-11-5-4-10-23(24)42-3)30(38-29(37-27)28-32-14-8-15-33-28)43-18-6-7-19-44-31-34-16-9-17-35-31/h4-5,8-17,20-21H,18-19H2,1-3H3,(H,37,38,39)
• InChIKey: SHPOWRPNPOTSPS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 173.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
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 N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10282919) is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCOc1ncccn1.

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

The InChIKey is SHPOWRPNPOTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O6S/c1-21(2)22-12-13-25(36-20-22)46(40,41)39-27-26(45-24-11-5-4-10-23(24)42-3)30(38-29(37-27)28-32-14-8-15-33-28)43-18-6-7-19-44-31-34-16-9-17-35-31/h4-5,8-17,20-21H,18-19H2,1-3H3,(H,37,38,39).

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

N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 640.68 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 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-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10282919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).