2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide

C24H28N6O5S — CID 139503452

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C24H28N6O5S/c1-3-35-22-15-25-14-21(28-22)16-4-6-17(7-5-16)27-23(31)19(11-13-34-2)20-10-12-26-24(29-20)30-36(32,33)18-8-9-18/h4-7,10,12,14-15,18-19H,3,8-9,11,13H2,1-2H3,(H,27,31)(H,26,29,30)
InChIKeyQZUXPAVXISHPQR-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.00
Rot. Bonds12

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide (PubChem CID 139503452) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
PubChem CID139503452
Molecular FormulaC24H28N6O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C24H28N6O5S/c1-3-35-22-15-25-14-21(28-22)16-4-6-17(7-5-16)27-23(31)19(11-13-34-2)20-10-12-26-24(29-20)30-36(32,33)18-8-9-18/h4-7,10,12,14-15,18-19H,3,8-9,11,13H2,1-2H3,(H,27,31)(H,26,29,30)
InChIKeyQZUXPAVXISHPQR-UHFFFAOYSA-N
XLogP3.00
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide (CID 139503452) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide is CCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
The InChIKey is QZUXPAVXISHPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-3-35-22-15-25-14-21(28-22)16-4-6-17(7-5-16)27-23(31)19(11-13-34-2)20-10-12-26-24(29-20)30-36(32,33)18-8-9-18/h4-7,10,12,14-15,18-19H,3,8-9,11,13H2,1-2H3,(H,27,31)(H,26,29,30).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide has a molecular weight of 512.59 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide is sourced from PubChem (CID 139503452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).