N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide

C18H21N7O2 — CID 90557494

IUPACN-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CN(c3ncnc4c3nnn4C)C2)cc1
InChIInChI=1S/C18H21N7O2/c1-24-16-15(22-23-24)17(21-11-20-16)25-9-13(10-25)18(26)19-8-7-12-3-5-14(27-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,19,26)
InChIKeyIWIUQFNAIGJDFV-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.56
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide (PubChem CID 90557494) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
PubChem CID90557494
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CN(c3ncnc4c3nnn4C)C2)cc1
InChIInChI=1S/C18H21N7O2/c1-24-16-15(22-23-24)17(21-11-20-16)25-9-13(10-25)18(26)19-8-7-12-3-5-14(27-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,19,26)
InChIKeyIWIUQFNAIGJDFV-UHFFFAOYSA-N
XLogP0.56
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557520
N-(cyclohexylmethyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557585
N-(3-methoxyphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557519
N-(5-chloro-2-methylphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557560
N-[2-(4-methoxyphenyl)ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519783
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
N-(3,4-difluorophenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557548
N-[2-(4-methoxyphenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223369
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557692
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide (CID 90557494) is N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide is COc1ccc(CCNC(=O)C2CN(c3ncnc4c3nnn4C)C2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
The InChIKey is IWIUQFNAIGJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-24-16-15(22-23-24)17(21-11-20-16)25-9-13(10-25)18(26)19-8-7-12-3-5-14(27-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,19,26).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90557494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).