methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate

C23H22N6O3S — CID 66678698

IUPACmethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1
InChIInChI=1S/C23H22N6O3S/c1-14(30)26-17-8-6-15(7-9-17)21-19(12-24)22(25)29-23(28-21)33-13-18-5-3-4-16(27-18)10-11-20(31)32-2/h3-9H,10-11,13H2,1-2H3,(H,26,30)(H2,25,28,29)
InChIKeyUWEFSNWAPPJALF-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.35
Rot. Bonds8

About methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate

methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate (PubChem CID 66678698) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate
PubChem CID66678698
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Namemethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1
InChIInChI=1S/C23H22N6O3S/c1-14(30)26-17-8-6-15(7-9-17)21-19(12-24)22(25)29-23(28-21)33-13-18-5-3-4-16(27-18)10-11-20(31)32-2/h3-9H,10-11,13H2,1-2H3,(H,26,30)(H2,25,28,29)
InChIKeyUWEFSNWAPPJALF-UHFFFAOYSA-N
XLogP3.35
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate (CID 66678698) is methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate is COC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1.
What is the InChIKey of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate?
The InChIKey is UWEFSNWAPPJALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-14(30)26-17-8-6-15(7-9-17)21-19(12-24)22(25)29-23(28-21)33-13-18-5-3-4-16(27-18)10-11-20(31)32-2/h3-9H,10-11,13H2,1-2H3,(H,26,30)(H2,25,28,29).
What are the key properties of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate?
methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate has a molecular weight of 462.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 66678698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).