N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide

C22H24N6O6S — CID 166918784

About N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide

N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide (PubChem CID 166918784) has the molecular formula C22H24N6O6S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide
• PubChem CID: 166918784
• Molecular Formula: C22H24N6O6S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2nc(S(C)(=O)=O)cn(C)c2=O)c(-c2ccc3c(n2)OCC(C)(C)O3)cn1
• InChI: InChI=1S/C22H24N6O6S/c1-12(29)24-17-8-15(25-19-21(30)28(4)10-18(27-19)35(5,31)32)13(9-23-17)14-6-7-16-20(26-14)33-11-22(2,3)34-16/h6-10H,11H2,1-5H3,(H2,23,24,25,27,29)
• InChIKey: YREJMXXFOLNLAW-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 154.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide (CID 166918784) is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(S(C)(=O)=O)cn(C)c2=O)c(-c2ccc3c(n2)OCC(C)(C)O3)cn1.

What is the InChIKey of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide?

The InChIKey is YREJMXXFOLNLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6S/c1-12(29)24-17-8-15(25-19-21(30)28(4)10-18(27-19)35(5,31)32)13(9-23-17)14-6-7-16-20(26-14)33-11-22(2,3)34-16/h6-10H,11H2,1-5H3,(H2,23,24,25,27,29).

What are the key properties of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide?

N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide has a molecular weight of 500.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[(4-methyl-6-methylsulfonyl-3-oxopyrazin-2-yl)amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 166918784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).