2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide

C23H25FN6O4S — CID 139503441

IUPAC2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3nc(NS(=O)(=O)C4CC4)ncc3F)cc2)n1
InChIInChI=1S/C23H25FN6O4S/c1-4-34-19-13-25-12-18(28-19)14-5-7-15(8-6-14)27-21(31)23(2,3)20-17(24)11-26-22(29-20)30-35(32,33)16-9-10-16/h5-8,11-13,16H,4,9-10H2,1-3H3,(H,27,31)(H,26,29,30)
InChIKeyVLANLGDHORHZFQ-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.29
Rot. Bonds9

About 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide

2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide (PubChem CID 139503441) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
PubChem CID139503441
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3nc(NS(=O)(=O)C4CC4)ncc3F)cc2)n1
InChIInChI=1S/C23H25FN6O4S/c1-4-34-19-13-25-12-18(28-19)14-5-7-15(8-6-14)27-21(31)23(2,3)20-17(24)11-26-22(29-20)30-35(32,33)16-9-10-16/h5-8,11-13,16H,4,9-10H2,1-3H3,(H,27,31)(H,26,29,30)
InChIKeyVLANLGDHORHZFQ-UHFFFAOYSA-N
XLogP3.29
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide (CID 139503441) is 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide is CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3nc(NS(=O)(=O)C4CC4)ncc3F)cc2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The InChIKey is VLANLGDHORHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-4-34-19-13-25-12-18(28-19)14-5-7-15(8-6-14)27-21(31)23(2,3)20-17(24)11-26-22(29-20)30-35(32,33)16-9-10-16/h5-8,11-13,16H,4,9-10H2,1-3H3,(H,27,31)(H,26,29,30).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide has a molecular weight of 500.56 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-5-fluoropyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 139503441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).