6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one

C16H17BrN6O3S — CID 154986740

IUPAC6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
SMILESCC(C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2ncc(Br)nc21
InChIInChI=1S/C16H17BrN6O3S/c1-9(2)23-15-13(20-8-12(17)21-15)22-14(16(23)24)19-6-10-4-5-11(7-18-10)27(3,25)26/h4-5,7-9H,6H2,1-3H3,(H,19,20,22)
InChIKeyWHSNCSPYODYMME-UHFFFAOYSA-N
MW453.32 g/mol
LogP1.94
Rot. Bonds5

About 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one

6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one (PubChem CID 154986740) has the molecular formula C16H17BrN6O3S and a molecular weight of 453.32 g/mol. Its IUPAC name is 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
PubChem CID154986740
Molecular FormulaC16H17BrN6O3S
Molecular Weight453.32 g/mol
Exact Mass452.03
IUPAC Name6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
SMILESCC(C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2ncc(Br)nc21
InChIInChI=1S/C16H17BrN6O3S/c1-9(2)23-15-13(20-8-12(17)21-15)22-14(16(23)24)19-6-10-4-5-11(7-18-10)27(3,25)26/h4-5,7-9H,6H2,1-3H3,(H,19,20,22)
InChIKeyWHSNCSPYODYMME-UHFFFAOYSA-N
XLogP1.94
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
CID 130270228
6-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-4-[(1S)-1-cyclopropylethyl]-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-pentan-3-ylpyrazino[2,3-b]pyrazin-3-one;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
CID 165037671
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 134192565
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
CID 162672802
2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine
CID 511939
8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440569
2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
CID 118440546
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 139437605
2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140928001
6-[[[2-chloro-8-(2-methylpropyl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
CID 118440658

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one?
The IUPAC name of 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one (CID 154986740) is 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one.
What is the SMILES notation for 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one?
The canonical SMILES for 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one is CC(C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2ncc(Br)nc21.
What is the InChIKey of 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one?
The InChIKey is WHSNCSPYODYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O3S/c1-9(2)23-15-13(20-8-12(17)21-15)22-14(16(23)24)19-6-10-4-5-11(7-18-10)27(3,25)26/h4-5,7-9H,6H2,1-3H3,(H,19,20,22).
What are the key properties of 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one?
6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one has a molecular weight of 453.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one is sourced from PubChem (CID 154986740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).