8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one

C17H20ClN7O3S — CID 140928046

IUPAC8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
SMILESCC[C@@H](C)n1c(=O)c(NCc2cnc(S(C)(=O)=O)cn2)nc2c(C)nc(Cl)nc21
InChIInChI=1S/C17H20ClN7O3S/c1-5-9(2)25-15-13(10(3)22-17(18)24-15)23-14(16(25)26)21-7-11-6-20-12(8-19-11)29(4,27)28/h6,8-9H,5,7H2,1-4H3,(H,21,23)/t9-/m1/s1
InChIKeyNIHKXAALAIAILW-SECBINFHSA-N
MW437.91 g/mol
LogP1.92
Rot. Bonds6

About 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one

8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one (PubChem CID 140928046) has the molecular formula C17H20ClN7O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
PubChem CID140928046
Molecular FormulaC17H20ClN7O3S
Molecular Weight437.91 g/mol
Exact Mass437.10
IUPAC Name8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
SMILESCC[C@@H](C)n1c(=O)c(NCc2cnc(S(C)(=O)=O)cn2)nc2c(C)nc(Cl)nc21
InChIInChI=1S/C17H20ClN7O3S/c1-5-9(2)25-15-13(10(3)22-17(18)24-15)23-14(16(25)26)21-7-11-6-20-12(8-19-11)29(4,27)28/h6,8-9H,5,7H2,1-4H3,(H,21,23)/t9-/m1/s1
InChIKeyNIHKXAALAIAILW-SECBINFHSA-N
XLogP1.92
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 145285833
2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140928001
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 157127545
2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one
CID 139437399
8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440569
6-[[(2-chloro-4-methyl-7-oxo-8-propylpteridin-6-yl)amino]methyl]pyridine-3-sulfonamide
CID 145285773
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-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
CID 145285803
8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
CID 140927986
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one
CID 140928014
8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
CID 139437585
6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
CID 154986740

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one (CID 140928046) is 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one is CC[C@@H](C)n1c(=O)c(NCc2cnc(S(C)(=O)=O)cn2)nc2c(C)nc(Cl)nc21.
What is the InChIKey of 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one?
The InChIKey is NIHKXAALAIAILW-SECBINFHSA-N. The full InChI is InChI=1S/C17H20ClN7O3S/c1-5-9(2)25-15-13(10(3)22-17(18)24-15)23-14(16(25)26)21-7-11-6-20-12(8-19-11)29(4,27)28/h6,8-9H,5,7H2,1-4H3,(H,21,23)/t9-/m1/s1.
What are the key properties of 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one?
8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one has a molecular weight of 437.91 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 140928046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).