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

C23H25N7O3S — CID 67391041

IUPAC2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESCCCCc1c(C(=O)NCc2cncn2CC(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C23H25N7O3S/c1-3-4-6-18-17(22(33)25-11-16-10-24-14-29(16)13-20(31)32)12-27-30(18)23-26-9-15(2)21(28-23)19-7-5-8-34-19/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,25,33)(H,31,32)
InChIKeyPSBCZUNMLKUTRI-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.25
Rot. Bonds10

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

2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid (PubChem CID 67391041) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 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]acetic 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]acetic acid
PubChem CID67391041
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESCCCCc1c(C(=O)NCc2cncn2CC(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C23H25N7O3S/c1-3-4-6-18-17(22(33)25-11-16-10-24-14-29(16)13-20(31)32)12-27-30(18)23-26-9-15(2)21(28-23)19-7-5-8-34-19/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,25,33)(H,31,32)
InChIKeyPSBCZUNMLKUTRI-UHFFFAOYSA-N
XLogP3.25
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.25
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]acetic 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]acetic acid (CID 67391041) is 2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic 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]acetic 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]acetic acid is CCCCc1c(C(=O)NCc2cncn2CC(=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]acetic acid?
The InChIKey is PSBCZUNMLKUTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-3-4-6-18-17(22(33)25-11-16-10-24-14-29(16)13-20(31)32)12-27-30(18)23-26-9-15(2)21(28-23)19-7-5-8-34-19/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,25,33)(H,31,32).
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]acetic acid?
2-[5-[[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid has a molecular weight of 479.57 g/mol, XLogP of 3.25, 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]acetic acid is sourced from PubChem (CID 67391041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).