3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide

C22H26N8O4S — CID 177370841

IUPAC3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCOc1cncc(-c2ccc(C3CNCCC3(C(N)=O)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIInChI=1S/C22H26N8O4S/c1-3-34-19-13-25-12-17(28-19)14-4-5-16(27-10-14)15-11-24-9-7-22(15,20(23)31)18-6-8-26-21(29-18)30-35(2,32)33/h4-6,8,10,12-13,15,24H,3,7,9,11H2,1-2H3,(H2,23,31)(H,26,29,30)
InChIKeyAVNYXRUPLWNCKJ-UHFFFAOYSA-N
MW498.57 g/mol
LogP0.60
Rot. Bonds8

About 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide

3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 177370841) has the molecular formula C22H26N8O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID177370841
Molecular FormulaC22H26N8O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC Name3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCOc1cncc(-c2ccc(C3CNCCC3(C(N)=O)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIInChI=1S/C22H26N8O4S/c1-3-34-19-13-25-12-17(28-19)14-4-5-16(27-10-14)15-11-24-9-7-22(15,20(23)31)18-6-8-26-21(29-18)30-35(2,32)33/h4-6,8,10,12-13,15,24H,3,7,9,11H2,1-2H3,(H2,23,31)(H,26,29,30)
InChIKeyAVNYXRUPLWNCKJ-UHFFFAOYSA-N
XLogP0.60
TPSA174.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide (CID 177370841) is 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide is CCOc1cncc(-c2ccc(C3CNCCC3(C(N)=O)c3ccnc(NS(C)(=O)=O)n3)nc2)n1.
What is the InChIKey of 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is AVNYXRUPLWNCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4S/c1-3-34-19-13-25-12-17(28-19)14-4-5-16(27-10-14)15-11-24-9-7-22(15,20(23)31)18-6-8-26-21(29-18)30-35(2,32)33/h4-6,8,10,12-13,15,24H,3,7,9,11H2,1-2H3,(H2,23,31)(H,26,29,30).
What are the key properties of 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide?
3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-4-[2-(methanesulfonamido)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 177370841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).