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

C28H27N5O6S — CID 10144334

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

N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10144334) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 10144334
• Molecular Formula: C28H27N5O6S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.17
• IUPAC Name: N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCO
• InChI: InChI=1S/C28H27N5O6S/c1-19(2)21-10-11-24(30-18-21)40(35,36)33-27-25(39-23-9-5-4-8-22(23)37-3)28(38-17-7-6-16-34)32-26(31-27)20-12-14-29-15-13-20/h4-5,8-15,18-19,34H,16-17H2,1-3H3,(H,31,32,33)
• InChIKey: PFRXWKQQCRIVDP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 145.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10144334) is N-[6-(4-hydroxybut-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-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The canonical SMILES for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCO.

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

The InChIKey is PFRXWKQQCRIVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-19(2)21-10-11-24(30-18-21)40(35,36)33-27-25(39-23-9-5-4-8-22(23)37-3)28(38-17-7-6-16-34)32-26(31-27)20-12-14-29-15-13-20/h4-5,8-15,18-19,34H,16-17H2,1-3H3,(H,31,32,33).

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

N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 561.62 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10144334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).