butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate

C20H23N7O3 — CID 90557531

IUPACbutyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CN(c3ncnc4c3nnn4C)C2)cc1
InChIInChI=1S/C20H23N7O3/c1-3-4-9-30-20(29)13-5-7-15(8-6-13)23-19(28)14-10-27(11-14)18-16-17(21-12-22-18)26(2)25-24-16/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,23,28)
InChIKeyRQDQCYYZYWHKNW-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.79
Rot. Bonds7

About butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate

butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate (PubChem CID 90557531) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate
PubChem CID90557531
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Namebutyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CN(c3ncnc4c3nnn4C)C2)cc1
InChIInChI=1S/C20H23N7O3/c1-3-4-9-30-20(29)13-5-7-15(8-6-13)23-19(28)14-10-27(11-14)18-16-17(21-12-22-18)26(2)25-24-16/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,23,28)
InChIKeyRQDQCYYZYWHKNW-UHFFFAOYSA-N
XLogP1.79
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557520
N-(3,4-difluorophenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557548
N-(4-butylphenyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 71798164
1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90557517
N-(5-chloro-2-methylphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557560
butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate
CID 121128218
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
CID 71798122
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate
CID 42655687
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate (CID 90557531) is butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CN(c3ncnc4c3nnn4C)C2)cc1.
What is the InChIKey of butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate?
The InChIKey is RQDQCYYZYWHKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-3-4-9-30-20(29)13-5-7-15(8-6-13)23-19(28)14-10-27(11-14)18-16-17(21-12-22-18)26(2)25-24-16/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,23,28).
What are the key properties of butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate?
butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate has a molecular weight of 409.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 90557531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).