N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide

C24H29N7O4S — CID 174368352

About N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide

N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide (PubChem CID 174368352) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide
• PubChem CID: 174368352
• Molecular Formula: C24H29N7O4S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide
• SMILES: C=C(Nc1ccc(-c2cncc(OCC)n2)cn1)C1(c2ccnc(NS(=O)(=O)CC)n2)CCOCC1
• InChI: InChI=1S/C24H29N7O4S/c1-4-35-22-16-25-15-19(29-22)18-6-7-21(27-14-18)28-17(3)24(9-12-34-13-10-24)20-8-11-26-23(30-20)31-36(32,33)5-2/h6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,27,28)(H,26,30,31)
• InChIKey: PYGPAPWUOGGIOY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 141.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide?

The IUPAC name of N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide (CID 174368352) is N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide.

What is the SMILES notation for N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide?

The canonical SMILES for N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide is C=C(Nc1ccc(-c2cncc(OCC)n2)cn1)C1(c2ccnc(NS(=O)(=O)CC)n2)CCOCC1.

What is the InChIKey of N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide?

The InChIKey is PYGPAPWUOGGIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-4-35-22-16-25-15-19(29-22)18-6-7-21(27-14-18)28-17(3)24(9-12-34-13-10-24)20-8-11-26-23(30-20)31-36(32,33)5-2/h6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,27,28)(H,26,30,31).

What are the key properties of N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide?

N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide has a molecular weight of 511.61 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]amino]ethenyl]oxan-4-yl]pyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 174368352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).