2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid

C24H27N7O3S — CID 67390720

IUPAC2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid
SMILESCCCCc1c(C(=O)NCc2cncn2C(C)C(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C24H27N7O3S/c1-4-5-7-19-18(22(32)26-12-17-11-25-14-30(17)16(3)23(33)34)13-28-31(19)24-27-10-15(2)21(29-24)20-8-6-9-35-20/h6,8-11,13-14,16H,4-5,7,12H2,1-3H3,(H,26,32)(H,33,34)
InChIKeyHNEFFRFQNKOLKM-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.81
Rot. Bonds10

About 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid

2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid (PubChem CID 67390720) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid
PubChem CID67390720
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid
SMILESCCCCc1c(C(=O)NCc2cncn2C(C)C(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C24H27N7O3S/c1-4-5-7-19-18(22(32)26-12-17-11-25-14-30(17)16(3)23(33)34)13-28-31(19)24-27-10-15(2)21(29-24)20-8-6-9-35-20/h6,8-11,13-14,16H,4-5,7,12H2,1-3H3,(H,26,32)(H,33,34)
InChIKeyHNEFFRFQNKOLKM-UHFFFAOYSA-N
XLogP3.81
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid (CID 67390720) is 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid is CCCCc1c(C(=O)NCc2cncn2C(C)C(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1.
What is the InChIKey of 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid?
The InChIKey is HNEFFRFQNKOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-4-5-7-19-18(22(32)26-12-17-11-25-14-30(17)16(3)23(33)34)13-28-31(19)24-27-10-15(2)21(29-24)20-8-6-9-35-20/h6,8-11,13-14,16H,4-5,7,12H2,1-3H3,(H,26,32)(H,33,34).
What are the key properties of 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid?
2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid has a molecular weight of 493.59 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 67390720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).