N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide

C26H30N6O5S — CID 177175613

IUPACN-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)CC)ncn4)CC4CCC(C3)O4)cc2)n1
InChIInChI=1S/C26H30N6O5S/c1-3-36-24-15-27-14-21(31-24)17-5-7-18(8-6-17)30-25(33)26(12-19-9-10-20(13-26)37-19)22-11-23(29-16-28-22)32-38(34,35)4-2/h5-8,11,14-16,19-20H,3-4,9-10,12-13H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKeyVGFALBSNZKSVCJ-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.31
Rot. Bonds9

About N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide

N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 177175613) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
PubChem CID177175613
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC NameN-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)CC)ncn4)CC4CCC(C3)O4)cc2)n1
InChIInChI=1S/C26H30N6O5S/c1-3-36-24-15-27-14-21(31-24)17-5-7-18(8-6-17)30-25(33)26(12-19-9-10-20(13-26)37-19)22-11-23(29-16-28-22)32-38(34,35)4-2/h5-8,11,14-16,19-20H,3-4,9-10,12-13H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKeyVGFALBSNZKSVCJ-UHFFFAOYSA-N
XLogP3.31
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide (CID 177175613) is N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)CC)ncn4)CC4CCC(C3)O4)cc2)n1.
What is the InChIKey of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is VGFALBSNZKSVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-3-36-24-15-27-14-21(31-24)17-5-7-18(8-6-17)30-25(33)26(12-19-9-10-20(13-26)37-19)22-11-23(29-16-28-22)32-38(34,35)4-2/h5-8,11,14-16,19-20H,3-4,9-10,12-13H2,1-2H3,(H,30,33)(H,28,29,32).
What are the key properties of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(ethylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 177175613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).