N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C29H25N7O6S2 — CID 10168195

About N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10168195) has the molecular formula C29H25N7O6S2 and a molecular weight of 631.70 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 10168195
• Molecular Formula: C29H25N7O6S2
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.13
• IUPAC Name: N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: C#CCOc1nc(-c2ccnc(-c3nc(=S)o[nH]3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
• InChI: InChI=1S/C29H25N7O6S2/c1-5-14-40-28-24(41-22-9-7-6-8-21(22)39-4)27(36-44(37,38)23-11-10-19(16-31-23)17(2)3)32-25(33-28)18-12-13-30-20(15-18)26-34-29(43)42-35-26/h1,6-13,15-17H,14H2,2-4H3,(H,32,33,36)(H,34,35,43)
• InChIKey: HTNBCWLAXCOARB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 167.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10168195) is N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is C#CCOc1nc(-c2ccnc(-c3nc(=S)o[nH]3)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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The InChIKey is HTNBCWLAXCOARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O6S2/c1-5-14-40-28-24(41-22-9-7-6-8-21(22)39-4)27(36-44(37,38)23-11-10-19(16-31-23)17(2)3)32-25(33-28)18-12-13-30-20(15-18)26-34-29(43)42-35-26/h1,6-13,15-17H,14H2,2-4H3,(H,32,33,36)(H,34,35,43).

What are the key properties of N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 631.70 g/mol, XLogP of 5.38, 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-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10168195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).