2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide

C23H25FN6O4S — CID 139503536

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C23H25FN6O4S/c1-3-16(18-9-10-26-23(29-18)30-35(32,33)15-6-7-15)22(31)28-19-8-5-14(11-17(19)24)20-12-25-13-21(27-20)34-4-2/h5,8-13,15-16H,3-4,6-7H2,1-2H3,(H,28,31)(H,26,29,30)
InChIKeyCJPMEYDRKFTXRS-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.51
Rot. Bonds10

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide (PubChem CID 139503536) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
PubChem CID139503536
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C23H25FN6O4S/c1-3-16(18-9-10-26-23(29-18)30-35(32,33)15-6-7-15)22(31)28-19-8-5-14(11-17(19)24)20-12-25-13-21(27-20)34-4-2/h5,8-13,15-16H,3-4,6-7H2,1-2H3,(H,28,31)(H,26,29,30)
InChIKeyCJPMEYDRKFTXRS-UHFFFAOYSA-N
XLogP3.51
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-2-fluorophenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide (CID 139503536) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide is CCOc1cncc(-c2ccc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The InChIKey is CJPMEYDRKFTXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-3-16(18-9-10-26-23(29-18)30-35(32,33)15-6-7-15)22(31)28-19-8-5-14(11-17(19)24)20-12-25-13-21(27-20)34-4-2/h5,8-13,15-16H,3-4,6-7H2,1-2H3,(H,28,31)(H,26,29,30).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide has a molecular weight of 500.56 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide is sourced from PubChem (CID 139503536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).