4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid

C24H27N7O3S — CID 91572469

IUPAC4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid
SMILESCCCCc1c(C(=O)N[C@H](C)Cc2cn(C(=O)O)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C24H27N7O3S/c1-4-5-7-19-18(22(32)28-16(3)10-17-13-30(14-26-17)24(33)34)12-27-31(19)23-25-11-15(2)21(29-23)20-8-6-9-35-20/h6,8-9,11-14,16H,4-5,7,10H2,1-3H3,(H,28,32)(H,33,34)/t16-/m1/s1
InChIKeyUWCBGFIRZLHVKW-MRXNPFEDSA-N
MW493.59 g/mol
LogP4.13
Rot. Bonds9

About 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid

4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid (PubChem CID 91572469) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid
PubChem CID91572469
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid
SMILESCCCCc1c(C(=O)N[C@H](C)Cc2cn(C(=O)O)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C24H27N7O3S/c1-4-5-7-19-18(22(32)28-16(3)10-17-13-30(14-26-17)24(33)34)12-27-31(19)23-25-11-15(2)21(29-23)20-8-6-9-35-20/h6,8-9,11-14,16H,4-5,7,10H2,1-3H3,(H,28,32)(H,33,34)/t16-/m1/s1
InChIKeyUWCBGFIRZLHVKW-MRXNPFEDSA-N
XLogP4.13
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid?
The IUPAC name of 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid (CID 91572469) is 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid is CCCCc1c(C(=O)N[C@H](C)Cc2cn(C(=O)O)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1.
What is the InChIKey of 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid?
The InChIKey is UWCBGFIRZLHVKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-4-5-7-19-18(22(32)28-16(3)10-17-13-30(14-26-17)24(33)34)12-27-31(19)23-25-11-15(2)21(29-23)20-8-6-9-35-20/h6,8-9,11-14,16H,4-5,7,10H2,1-3H3,(H,28,32)(H,33,34)/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid?
4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid has a molecular weight of 493.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 91572469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).