3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C25H23N9O6S — CID 25217388

About 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 25217388) has the molecular formula C25H23N9O6S and a molecular weight of 580.60 g/mol. Its IUPAC name is 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 25217388
• Molecular Formula: C25H23N9O6S
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.17
• IUPAC Name: 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• SMILES: [2H]c1nc(S(=O)(=O)Nc2nc(-c3ccnc(-c4nn[nH]n4)c3)nc(OCCO)c2Oc2ccccc2OC)c([2H])c([2H])c1C
• InChI: InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)/i7D,8D,14D
• InChIKey: LFWCJABOXHSRGC-MWUAFHOKSA-N
• XLogP: 2.39
• TPSA: 200.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 25217388) is 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

What is the SMILES notation for 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The canonical SMILES for 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is [2H]c1nc(S(=O)(=O)Nc2nc(-c3ccnc(-c4nn[nH]n4)c3)nc(OCCO)c2Oc2ccccc2OC)c([2H])c([2H])c1C.

What is the InChIKey of 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The InChIKey is LFWCJABOXHSRGC-MWUAFHOKSA-N. The full InChI is InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)/i7D,8D,14D.

What are the key properties of 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 580.60 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trideuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 25217388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).