ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C20H23N7O3S — CID 121018309

IUPACethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CN(c3cc(-n4nc(C)cc4C)ncn3)C2)n1
InChIInChI=1S/C20H23N7O3S/c1-4-30-18(28)6-15-10-31-20(23-15)24-19(29)14-8-26(9-14)16-7-17(22-11-21-16)27-13(3)5-12(2)25-27/h5,7,10-11,14H,4,6,8-9H2,1-3H3,(H,23,24,29)
InChIKeyCIRHAQNIYQBVDB-UHFFFAOYSA-N
MW441.52 g/mol
LogP1.92
Rot. Bonds7

About ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 121018309) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID121018309
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Nameethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CN(c3cc(-n4nc(C)cc4C)ncn3)C2)n1
InChIInChI=1S/C20H23N7O3S/c1-4-30-18(28)6-15-10-31-20(23-15)24-19(29)14-8-26(9-14)16-7-17(22-11-21-16)27-13(3)5-12(2)25-27/h5,7,10-11,14H,4,6,8-9H2,1-3H3,(H,23,24,29)
InChIKeyCIRHAQNIYQBVDB-UHFFFAOYSA-N
XLogP1.92
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 121018309) is ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CN(c3cc(-n4nc(C)cc4C)ncn3)C2)n1.
What is the InChIKey of ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CIRHAQNIYQBVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-4-30-18(28)6-15-10-31-20(23-15)24-19(29)14-8-26(9-14)16-7-17(22-11-21-16)27-13(3)5-12(2)25-27/h5,7,10-11,14H,4,6,8-9H2,1-3H3,(H,23,24,29).
What are the key properties of ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 441.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 121018309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).