ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate

C21H29N7O3 — CID 121169098

IUPACethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CN(c3cc(-n4nc(C)cc4C)ncn3)C2)CC1
InChIInChI=1S/C21H29N7O3/c1-4-31-21(30)26-7-5-17(6-8-26)24-20(29)16-11-27(12-16)18-10-19(23-13-22-18)28-15(3)9-14(2)25-28/h9-10,13,16-17H,4-8,11-12H2,1-3H3,(H,24,29)
InChIKeyGQUYUICVFQHICW-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.45
Rot. Bonds5

About ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 121169098) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID121169098
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Nameethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CN(c3cc(-n4nc(C)cc4C)ncn3)C2)CC1
InChIInChI=1S/C21H29N7O3/c1-4-31-21(30)26-7-5-17(6-8-26)24-20(29)16-11-27(12-16)18-10-19(23-13-22-18)28-15(3)9-14(2)25-28/h9-10,13,16-17H,4-8,11-12H2,1-3H3,(H,24,29)
InChIKeyGQUYUICVFQHICW-UHFFFAOYSA-N
XLogP1.45
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-cycloheptyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90520777
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 121168871
ethyl 2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 119101033
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)azetidine-3-carboxamide
CID 121169118
N-(4-carbamoylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168928
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)azetidine-3-carboxamide
CID 121169108
N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169077
N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169141
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-fluorophenyl)azetidine-3-carboxamide
CID 121168907
ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328564
N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168983
N-cyclopropyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 121169098) is ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CN(c3cc(-n4nc(C)cc4C)ncn3)C2)CC1.
What is the InChIKey of ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is GQUYUICVFQHICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-4-31-21(30)26-7-5-17(6-8-26)24-20(29)16-11-27(12-16)18-10-19(23-13-22-18)28-15(3)9-14(2)25-28/h9-10,13,16-17H,4-8,11-12H2,1-3H3,(H,24,29).
What are the key properties of ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121169098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).