2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one

C20H23ClN6O3S — CID 140928001

IUPAC2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(Cl)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C20H23ClN6O3S/c1-4-31(29,30)15-8-7-14(22-10-15)9-23-17-19(28)27(12(3)13-5-6-13)18-16(25-17)11(2)24-20(21)26-18/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyLVNAVXJTXRNHGM-LBPRGKRZSA-N
MW462.96 g/mol
LogP2.92
Rot. Bonds7

About 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one

2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one (PubChem CID 140928001) has the molecular formula C20H23ClN6O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one.

Molecular Properties

Compound Name2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
PubChem CID140928001
Molecular FormulaC20H23ClN6O3S
Molecular Weight462.96 g/mol
Exact Mass462.12
IUPAC Name2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(Cl)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C20H23ClN6O3S/c1-4-31(29,30)15-8-7-14(22-10-15)9-23-17-19(28)27(12(3)13-5-6-13)18-16(25-17)11(2)24-20(21)26-18/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyLVNAVXJTXRNHGM-LBPRGKRZSA-N
XLogP2.92
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one with MolForge

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Related Compounds

2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613
4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
CID 130270228
2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
CID 145285803
6-[[(2-chloro-4-methyl-7-oxo-8-propylpteridin-6-yl)amino]methyl]pyridine-3-sulfonamide
CID 145285773
8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 145285833
8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
CID 140928046
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
2-chloro-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(1S,2S)-2-methoxycyclopentyl]pteridin-7-one
CID 118440694
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
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
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140927993
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
The IUPAC name of 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one (CID 140928001) is 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one.
What is the SMILES notation for 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
The canonical SMILES for 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(Cl)nc3n([C@@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
The InChIKey is LVNAVXJTXRNHGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23ClN6O3S/c1-4-31(29,30)15-8-7-14(22-10-15)9-23-17-19(28)27(12(3)13-5-6-13)18-16(25-17)11(2)24-20(21)26-18/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one has a molecular weight of 462.96 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one is sourced from PubChem (CID 140928001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).