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

C30H25N7O6S — CID 10145604

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

N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 10145604) has the molecular formula C30H25N7O6S and a molecular weight of 611.64 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 10145604
• Molecular Formula: C30H25N7O6S
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.16
• IUPAC Name: N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCOc1ncccn1
• InChI: InChI=1S/C30H25N7O6S/c1-21-10-11-25(34-20-21)44(38,39)37-28-26(43-24-9-4-3-8-23(24)40-2)29(36-27(35-28)22-12-16-31-17-13-22)41-18-5-6-19-42-30-32-14-7-15-33-30/h3-4,7-17,20H,18-19H2,1-2H3,(H,35,36,37)
• InChIKey: UCMUZLGSXFVDJN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 160.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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 N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 10145604) is N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCOc1ncccn1.

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

The InChIKey is UCMUZLGSXFVDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O6S/c1-21-10-11-25(34-20-21)44(38,39)37-28-26(43-24-9-4-3-8-23(24)40-2)29(36-27(35-28)22-12-16-31-17-13-22)41-18-5-6-19-42-30-32-14-7-15-33-30/h3-4,7-17,20H,18-19H2,1-2H3,(H,35,36,37).

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

N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 611.64 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 10145604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).