ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate

C16H22N8O3 — CID 71798122

IUPACethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(c3ncnc4c3nnn4C)C2)CC1
InChIInChI=1S/C16H22N8O3/c1-3-27-16(26)23-6-4-22(5-7-23)15(25)11-8-24(9-11)14-12-13(17-10-18-14)21(2)20-19-12/h10-11H,3-9H2,1-2H3
InChIKeyHYXPRUJZSXDJTG-UHFFFAOYSA-N
MW374.41 g/mol
LogP-0.50
Rot. Bonds3

About ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 71798122) has the molecular formula C16H22N8O3 and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID71798122
Molecular FormulaC16H22N8O3
Molecular Weight374.41 g/mol
Exact Mass374.18
IUPAC Nameethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(c3ncnc4c3nnn4C)C2)CC1
InChIInChI=1S/C16H22N8O3/c1-3-27-16(26)23-6-4-22(5-7-23)15(25)11-8-24(9-11)14-12-13(17-10-18-14)21(2)20-19-12/h10-11H,3-9H2,1-2H3
InChIKeyHYXPRUJZSXDJTG-UHFFFAOYSA-N
XLogP-0.50
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxypiperidin-1-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557446
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557457
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557462
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557430
N-(cyclohexylmethyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557585
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557670
butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate
CID 90557531
N-(4-methoxyphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557520
ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
CID 121168073
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163355013
N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557494
N-(5-chloro-2-methylphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate (CID 71798122) is ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CN(c3ncnc4c3nnn4C)C2)CC1.
What is the InChIKey of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HYXPRUJZSXDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O3/c1-3-27-16(26)23-6-4-22(5-7-23)15(25)11-8-24(9-11)14-12-13(17-10-18-14)21(2)20-19-12/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 374.41 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 71798122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).