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

C25H29N7O3S — CID 91491357

IUPACmethyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate
SMILESCCCCc1c(C(=O)N[C@H](C)Cc2cn(C(=O)OC)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C25H29N7O3S/c1-5-6-8-20-19(23(33)29-17(3)11-18-14-31(15-27-18)25(34)35-4)13-28-32(20)24-26-12-16(2)22(30-24)21-9-7-10-36-21/h7,9-10,12-15,17H,5-6,8,11H2,1-4H3,(H,29,33)/t17-/m1/s1
InChIKeyZRDLMTUZGIZPPX-QGZVFWFLSA-N
MW507.62 g/mol
LogP4.21
Rot. Bonds9

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

methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate (PubChem CID 91491357) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate
PubChem CID91491357
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Namemethyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate
SMILESCCCCc1c(C(=O)N[C@H](C)Cc2cn(C(=O)OC)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C25H29N7O3S/c1-5-6-8-20-19(23(33)29-17(3)11-18-14-31(15-27-18)25(34)35-4)13-28-32(20)24-26-12-16(2)22(30-24)21-9-7-10-36-21/h7,9-10,12-15,17H,5-6,8,11H2,1-4H3,(H,29,33)/t17-/m1/s1
InChIKeyZRDLMTUZGIZPPX-QGZVFWFLSA-N
XLogP4.21
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate (CID 91491357) is methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate is CCCCc1c(C(=O)N[C@H](C)Cc2cn(C(=O)OC)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1.
What is the InChIKey of methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate?
The InChIKey is ZRDLMTUZGIZPPX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-5-6-8-20-19(23(33)29-17(3)11-18-14-31(15-27-18)25(34)35-4)13-28-32(20)24-26-12-16(2)22(30-24)21-9-7-10-36-21/h7,9-10,12-15,17H,5-6,8,11H2,1-4H3,(H,29,33)/t17-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate?
methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[[5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propyl]imidazole-1-carboxylate is sourced from PubChem (CID 91491357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).