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

C23H22N6O3S — CID 66852046

IUPAC3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(CC(C)C(=O)O)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C23H22N6O3S/c1-13(22(31)32)10-17-4-3-5-18(27-17)12-33-23-28-20(19(11-24)21(25)29-23)15-6-8-16(9-7-15)26-14(2)30/h3-9,13H,10,12H2,1-2H3,(H,26,30)(H,31,32)(H2,25,28,29)
InChIKeyALCFPNRFSFWWKR-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.51
Rot. Bonds8

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

3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid (PubChem CID 66852046) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid
PubChem CID66852046
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(CC(C)C(=O)O)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C23H22N6O3S/c1-13(22(31)32)10-17-4-3-5-18(27-17)12-33-23-28-20(19(11-24)21(25)29-23)15-6-8-16(9-7-15)26-14(2)30/h3-9,13H,10,12H2,1-2H3,(H,26,30)(H,31,32)(H2,25,28,29)
InChIKeyALCFPNRFSFWWKR-UHFFFAOYSA-N
XLogP3.51
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.51
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]-2-methylpropanoic acid?
The IUPAC name of 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid (CID 66852046) is 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid is CC(=O)Nc1ccc(-c2nc(SCc3cccc(CC(C)C(=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]-2-methylpropanoic acid?
The InChIKey is ALCFPNRFSFWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-13(22(31)32)10-17-4-3-5-18(27-17)12-33-23-28-20(19(11-24)21(25)29-23)15-6-8-16(9-7-15)26-14(2)30/h3-9,13H,10,12H2,1-2H3,(H,26,30)(H,31,32)(H2,25,28,29).
What are the key properties of 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid?
3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoic acid has a molecular weight of 462.54 g/mol, XLogP of 3.51, 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]-2-methylpropanoic acid is sourced from PubChem (CID 66852046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).