2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C25H28N6O2S2 — CID 11562520

IUPAC2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3ccccc3)c2)nc1
InChIInChI=1S/C25H28N6O2S2/c1-4-18-12-26-23(27-13-18)30(15-19-14-28-31(16-19)21-8-6-5-7-9-21)11-10-20-17-34-24(29-20)35-25(2,3)22(32)33/h5-9,12-14,16-17H,4,10-11,15H2,1-3H3,(H,32,33)
InChIKeyAXKMUAMKXZNHLG-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.89
Rot. Bonds11

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 11562520) has the molecular formula C25H28N6O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID11562520
Molecular FormulaC25H28N6O2S2
Molecular Weight508.67 g/mol
Exact Mass508.17
IUPAC Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3ccccc3)c2)nc1
InChIInChI=1S/C25H28N6O2S2/c1-4-18-12-26-23(27-13-18)30(15-19-14-28-31(16-19)21-8-6-5-7-9-21)11-10-20-17-34-24(29-20)35-25(2,3)22(32)33/h5-9,12-14,16-17H,4,10-11,15H2,1-3H3,(H,32,33)
InChIKeyAXKMUAMKXZNHLG-UHFFFAOYSA-N
XLogP4.89
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 11562520) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3ccccc3)c2)nc1.
What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is AXKMUAMKXZNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S2/c1-4-18-12-26-23(27-13-18)30(15-19-14-28-31(16-19)21-8-6-5-7-9-21)11-10-20-17-34-24(29-20)35-25(2,3)22(32)33/h5-9,12-14,16-17H,4,10-11,15H2,1-3H3,(H,32,33).
What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 508.67 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11562520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).