N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C34H33N7O8S — CID 10122830

About N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10122830) has the molecular formula C34H33N7O8S and a molecular weight of 699.75 g/mol. Its IUPAC name is N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 10122830
• Molecular Formula: C34H33N7O8S
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.21
• IUPAC Name: N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: COc1cc(OC)nc(OCC#CCOc2nc(-c3ccncc3)nc(NS(=O)(=O)c3ccc(C(C)C)cn3)c2Oc2ccccc2OC)n1
• InChI: InChI=1S/C34H33N7O8S/c1-22(2)24-12-13-29(36-21-24)50(42,43)41-32-30(49-26-11-7-6-10-25(26)44-3)33(40-31(39-32)23-14-16-35-17-15-23)47-18-8-9-19-48-34-37-27(45-4)20-28(38-34)46-5/h6-7,10-17,20-22H,18-19H2,1-5H3,(H,39,40,41)
• InChIKey: YTCBLWSZQLXRER-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 178.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10122830) is N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

What is the SMILES notation for N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The canonical SMILES for N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1cc(OC)nc(OCC#CCOc2nc(-c3ccncc3)nc(NS(=O)(=O)c3ccc(C(C)C)cn3)c2Oc2ccccc2OC)n1.

What is the InChIKey of N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The InChIKey is YTCBLWSZQLXRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O8S/c1-22(2)24-12-13-29(36-21-24)50(42,43)41-32-30(49-26-11-7-6-10-25(26)44-3)33(40-31(39-32)23-14-16-35-17-15-23)47-18-8-9-19-48-34-37-27(45-4)20-28(38-34)46-5/h6-7,10-17,20-22H,18-19H2,1-5H3,(H,39,40,41).

What are the key properties of N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 699.75 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10122830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).