N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide

C22H26N6O3S — CID 176884822

IUPACN-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide
SMILESCCOc1cncc(-c2ccc(NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C22H26N6O3S/c1-3-18(19-11-12-24-22(27-19)28-32(29,30)17-9-10-17)25-16-7-5-15(6-8-16)20-13-23-14-21(26-20)31-4-2/h5-8,11-14,17-18,25H,3-4,9-10H2,1-2H3,(H,24,27,28)
InChIKeyMTKXFJSMYLWDGS-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.80
Rot. Bonds10

About N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide

N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide (PubChem CID 176884822) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide
PubChem CID176884822
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC NameN-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide
SMILESCCOc1cncc(-c2ccc(NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C22H26N6O3S/c1-3-18(19-11-12-24-22(27-19)28-32(29,30)17-9-10-17)25-16-7-5-15(6-8-16)20-13-23-14-21(26-20)31-4-2/h5-8,11-14,17-18,25H,3-4,9-10H2,1-2H3,(H,24,27,28)
InChIKeyMTKXFJSMYLWDGS-UHFFFAOYSA-N
XLogP3.80
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide (CID 176884822) is N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide is CCOc1cncc(-c2ccc(NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1.
What is the InChIKey of N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide?
The InChIKey is MTKXFJSMYLWDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-3-18(19-11-12-24-22(27-19)28-32(29,30)17-9-10-17)25-16-7-5-15(6-8-16)20-13-23-14-21(26-20)31-4-2/h5-8,11-14,17-18,25H,3-4,9-10H2,1-2H3,(H,24,27,28).
What are the key properties of N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide?
N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(6-ethoxypyrazin-2-yl)anilino]propyl]pyrimidin-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 176884822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).