4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile

C24H21ClN6O3S — CID 130254575

IUPAC4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile
SMILESCCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1cncc(S(C)=O)c1
InChIInChI=1S/C24H21ClN6O3S/c1-4-34-22-16(13(2)31-6-5-19(32)21-23(27)29-12-30-24(21)31)8-18(25)17(9-26)20(22)14-7-15(35(3)33)11-28-10-14/h5-8,10-13H,4H2,1-3H3,(H2,27,29,30)
InChIKeyQNTKFWRMTCZLIQ-UHFFFAOYSA-N
MW508.99 g/mol
LogP3.71
Rot. Bonds6

About 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile

4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile (PubChem CID 130254575) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile
PubChem CID130254575
Molecular FormulaC24H21ClN6O3S
Molecular Weight508.99 g/mol
Exact Mass508.11
IUPAC Name4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile
SMILESCCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1cncc(S(C)=O)c1
InChIInChI=1S/C24H21ClN6O3S/c1-4-34-22-16(13(2)31-6-5-19(32)21-23(27)29-12-30-24(21)31)8-18(25)17(9-26)20(22)14-7-15(35(3)33)11-28-10-14/h5-8,10-13H,4H2,1-3H3,(H2,27,29,30)
InChIKeyQNTKFWRMTCZLIQ-UHFFFAOYSA-N
XLogP3.71
TPSA136.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-8-[1-(5-chloro-2-methoxy-4-methyl-3-pyrimidin-5-ylphenyl)ethyl]pyrido[2,3-d]pyrimidin-5-one
CID 71510358
5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
CID 71509231
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile
CID 89420856
4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile
CID 155489956
benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate
CID 86677657
4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxypropyl)azetidin-3-yl]benzonitrile
CID 174732683
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-carbonitrile
CID 86677753
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
CID 89423166
5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 165437094
5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid
CID 163963406

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile?
The IUPAC name of 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile (CID 130254575) is 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile.
What is the SMILES notation for 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile?
The canonical SMILES for 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile is CCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1cncc(S(C)=O)c1.
What is the InChIKey of 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile?
The InChIKey is QNTKFWRMTCZLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-4-34-22-16(13(2)31-6-5-19(32)21-23(27)29-12-30-24(21)31)8-18(25)17(9-26)20(22)14-7-15(35(3)33)11-28-10-14/h5-8,10-13H,4H2,1-3H3,(H2,27,29,30).
What are the key properties of 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile?
4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile has a molecular weight of 508.99 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 130254575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).