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

C26H30N6O2S2 — CID 11678064

IUPAC2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3ccccc3)c2)nc1
InChIInChI=1S/C26H30N6O2S2/c1-4-8-19-13-27-24(28-14-19)31(16-20-15-29-32(17-20)22-9-6-5-7-10-22)12-11-21-18-35-25(30-21)36-26(2,3)23(33)34/h5-7,9-10,13-15,17-18H,4,8,11-12,16H2,1-3H3,(H,33,34)
InChIKeyOOVJPQBQCZVEJB-UHFFFAOYSA-N
MW522.70 g/mol
LogP5.28
Rot. Bonds12

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

2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 11678064) has the molecular formula C26H30N6O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID11678064
Molecular FormulaC26H30N6O2S2
Molecular Weight522.70 g/mol
Exact Mass522.19
IUPAC Name2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3ccccc3)c2)nc1
InChIInChI=1S/C26H30N6O2S2/c1-4-8-19-13-27-24(28-14-19)31(16-20-15-29-32(17-20)22-9-6-5-7-10-22)12-11-21-18-35-25(30-21)36-26(2,3)23(33)34/h5-7,9-10,13-15,17-18H,4,8,11-12,16H2,1-3H3,(H,33,34)
InChIKeyOOVJPQBQCZVEJB-UHFFFAOYSA-N
XLogP5.28
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 11678064) is 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3ccccc3)c2)nc1.
What is the InChIKey of 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is OOVJPQBQCZVEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2/c1-4-8-19-13-27-24(28-14-19)31(16-20-15-29-32(17-20)22-9-6-5-7-10-22)12-11-21-18-35-25(30-21)36-26(2,3)23(33)34/h5-7,9-10,13-15,17-18H,4,8,11-12,16H2,1-3H3,(H,33,34).
What are the key properties of 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 522.70 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[(1-phenylpyrazol-4-yl)methyl-(5-propylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 11678064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).