(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide

C20H22FN7O4S — CID 152706071

IUPAC(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)[C@@](F)(CC)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIInChI=1S/C20H22FN7O4S/c1-4-20(21,15-8-9-23-19(26-15)28-33(3,30)31)18(29)27-16-7-6-13(10-24-16)14-11-22-12-17(25-14)32-5-2/h6-12H,4-5H2,1-3H3,(H,23,26,28)(H,24,27,29)/t20-/m1/s1
InChIKeyZSPDCADFGTXRGO-HXUWFJFHSA-N
MW475.51 g/mol
LogP2.31
Rot. Bonds9

About (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide

(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide (PubChem CID 152706071) has the molecular formula C20H22FN7O4S and a molecular weight of 475.51 g/mol. Its IUPAC name is (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide
PubChem CID152706071
Molecular FormulaC20H22FN7O4S
Molecular Weight475.51 g/mol
Exact Mass475.14
IUPAC Name(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)[C@@](F)(CC)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIInChI=1S/C20H22FN7O4S/c1-4-20(21,15-8-9-23-19(26-15)28-33(3,30)31)18(29)27-16-7-6-13(10-24-16)14-11-22-12-17(25-14)32-5-2/h6-12H,4-5H2,1-3H3,(H,23,26,28)(H,24,27,29)/t20-/m1/s1
InChIKeyZSPDCADFGTXRGO-HXUWFJFHSA-N
XLogP2.31
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide?
The IUPAC name of (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide (CID 152706071) is (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide.
What is the SMILES notation for (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide?
The canonical SMILES for (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide is CCOc1cncc(-c2ccc(NC(=O)[C@@](F)(CC)c3ccnc(NS(C)(=O)=O)n3)nc2)n1.
What is the InChIKey of (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide?
The InChIKey is ZSPDCADFGTXRGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22FN7O4S/c1-4-20(21,15-8-9-23-19(26-15)28-33(3,30)31)18(29)27-16-7-6-13(10-24-16)14-11-22-12-17(25-14)32-5-2/h6-12H,4-5H2,1-3H3,(H,23,26,28)(H,24,27,29)/t20-/m1/s1.
What are the key properties of (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide?
(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide has a molecular weight of 475.51 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide is sourced from PubChem (CID 152706071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).