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

C22H20N6O3S — CID 66678563

IUPAC3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)O)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C22H20N6O3S/c1-13(29)25-16-7-5-14(6-8-16)20-18(11-23)21(24)28-22(27-20)32-12-17-4-2-3-15(26-17)9-10-19(30)31/h2-8H,9-10,12H2,1H3,(H,25,29)(H,30,31)(H2,24,27,28)
InChIKeyFVCJMKWFKFZVKB-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.26
Rot. Bonds8

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

3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid (PubChem CID 66678563) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid
PubChem CID66678563
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)O)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C22H20N6O3S/c1-13(29)25-16-7-5-14(6-8-16)20-18(11-23)21(24)28-22(27-20)32-12-17-4-2-3-15(26-17)9-10-19(30)31/h2-8H,9-10,12H2,1H3,(H,25,29)(H,30,31)(H2,24,27,28)
InChIKeyFVCJMKWFKFZVKB-UHFFFAOYSA-N
XLogP3.26
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid (CID 66678563) is 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid is CC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)O)n3)nc(N)c2C#N)cc1.
What is the InChIKey of 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
The InChIKey is FVCJMKWFKFZVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-13(29)25-16-7-5-14(6-8-16)20-18(11-23)21(24)28-22(27-20)32-12-17-4-2-3-15(26-17)9-10-19(30)31/h2-8H,9-10,12H2,1H3,(H,25,29)(H,30,31)(H2,24,27,28).
What are the key properties of 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid has a molecular weight of 448.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 66678563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).