2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one

C21H24ClN5O2S — CID 145285803

IUPAC2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
SMILESCCS(=O)c1ccc(CNc2nc3c(C)nc(Cl)nc3n(C(C)C3CC3)c2=O)cc1
InChIInChI=1S/C21H24ClN5O2S/c1-4-30(29)16-9-5-14(6-10-16)11-23-18-20(28)27(13(3)15-7-8-15)19-17(25-18)12(2)24-21(22)26-19/h5-6,9-10,13,15H,4,7-8,11H2,1-3H3,(H,23,25)
InChIKeyNIIGRYPCHDUKRX-UHFFFAOYSA-N
MW445.98 g/mol
LogP3.86
Rot. Bonds7

About 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one

2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one (PubChem CID 145285803) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one.

Molecular Properties

Compound Name2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
PubChem CID145285803
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
SMILESCCS(=O)c1ccc(CNc2nc3c(C)nc(Cl)nc3n(C(C)C3CC3)c2=O)cc1
InChIInChI=1S/C21H24ClN5O2S/c1-4-30(29)16-9-5-14(6-10-16)11-23-18-20(28)27(13(3)15-7-8-15)19-17(25-18)12(2)24-21(22)26-19/h5-6,9-10,13,15H,4,7-8,11H2,1-3H3,(H,23,25)
InChIKeyNIIGRYPCHDUKRX-UHFFFAOYSA-N
XLogP3.86
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140928001
2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one
CID 144947531
2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one
CID 139437399
2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one
CID 144947504
8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
CID 139437585
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140927993
8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 145285833
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613
8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
CID 140928046
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-(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-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one
CID 138713411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one?
The IUPAC name of 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one (CID 145285803) is 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one.
What is the SMILES notation for 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one?
The canonical SMILES for 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one is CCS(=O)c1ccc(CNc2nc3c(C)nc(Cl)nc3n(C(C)C3CC3)c2=O)cc1.
What is the InChIKey of 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one?
The InChIKey is NIIGRYPCHDUKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-4-30(29)16-9-5-14(6-10-16)11-23-18-20(28)27(13(3)15-7-8-15)19-17(25-18)12(2)24-21(22)26-19/h5-6,9-10,13,15H,4,7-8,11H2,1-3H3,(H,23,25).
What are the key properties of 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one?
2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one has a molecular weight of 445.98 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one is sourced from PubChem (CID 145285803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).