8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one

C18H20ClN5O3S — CID 118440569

IUPAC8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
SMILESCCC(C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cc2)nc2cnc(Cl)nc21
InChIInChI=1S/C18H20ClN5O3S/c1-4-11(2)24-16-14(10-21-18(19)23-16)22-15(17(24)25)20-9-12-5-7-13(8-6-12)28(3,26)27/h5-8,10-11H,4,9H2,1-3H3,(H,20,22)
InChIKeyGLPBTWYWJDGLSS-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.83
Rot. Bonds6

About 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one

8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one (PubChem CID 118440569) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
PubChem CID118440569
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
SMILESCCC(C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cc2)nc2cnc(Cl)nc21
InChIInChI=1S/C18H20ClN5O3S/c1-4-11(2)24-16-14(10-21-18(19)23-16)22-15(17(24)25)20-9-12-5-7-13(8-6-12)28(3,26)27/h5-8,10-11H,4,9H2,1-3H3,(H,20,22)
InChIKeyGLPBTWYWJDGLSS-UHFFFAOYSA-N
XLogP2.83
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613
2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one
CID 144947504
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
CID 140928046
8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
CID 123600073
6-[[[2-chloro-8-(2-methylpropyl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
CID 118440658
2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one
CID 138713411
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440583
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 145285833
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-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The IUPAC name of 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one (CID 118440569) is 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one is CCC(C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cc2)nc2cnc(Cl)nc21.
What is the InChIKey of 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The InChIKey is GLPBTWYWJDGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-4-11(2)24-16-14(10-21-18(19)23-16)22-15(17(24)25)20-9-12-5-7-13(8-6-12)28(3,26)27/h5-8,10-11H,4,9H2,1-3H3,(H,20,22).
What are the key properties of 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one has a molecular weight of 421.91 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).