N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C28H25N9O5S — CID 10282163

About N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10282163) has the molecular formula C28H25N9O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 10282163
• Molecular Formula: C28H25N9O5S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
• InChI: InChI=1S/C28H25N9O5S/c1-5-14-41-28-24(42-22-9-7-6-8-21(22)40-4)27(35-43(38,39)23-11-10-19(16-30-23)17(2)3)31-25(32-28)18-12-13-29-20(15-18)26-33-36-37-34-26/h1,6-13,15-17H,14H2,2-4H3,(H,31,32,35)(H,33,34,36,37)
• InChIKey: BEGQGXHBEYDHFL-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 179.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10282163) is N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC.

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

The InChIKey is BEGQGXHBEYDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O5S/c1-5-14-41-28-24(42-22-9-7-6-8-21(22)40-4)27(35-43(38,39)23-11-10-19(16-30-23)17(2)3)31-25(32-28)18-12-13-29-20(15-18)26-33-36-37-34-26/h1,6-13,15-17H,14H2,2-4H3,(H,31,32,35)(H,33,34,36,37).

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

N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 599.63 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10282163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).