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

C18H25N7O — CID 90557692

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
SMILESCCn1nnc2c(N3CC(C(=O)NCCC4=CCCCC4)C3)ncnc21
InChIInChI=1S/C18H25N7O/c1-2-25-17-15(22-23-25)16(20-12-21-17)24-10-14(11-24)18(26)19-9-8-13-6-4-3-5-7-13/h6,12,14H,2-5,7-11H2,1H3,(H,19,26)
InChIKeyUMCNFCONCQUQLO-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.68
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide (PubChem CID 90557692) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
PubChem CID90557692
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
SMILESCCn1nnc2c(N3CC(C(=O)NCCC4=CCCCC4)C3)ncnc21
InChIInChI=1S/C18H25N7O/c1-2-25-17-15(22-23-25)16(20-12-21-17)24-10-14(11-24)18(26)19-9-8-13-6-4-3-5-7-13/h6,12,14H,2-5,7-11H2,1H3,(H,19,26)
InChIKeyUMCNFCONCQUQLO-UHFFFAOYSA-N
XLogP1.68
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 71798164
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(pyridin-2-ylmethyl)azetidine-3-carboxamide
CID 90557703
N-(1-adamantyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557810
N-(3-acetamidophenyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557737
N-[(2,4-difluorophenyl)methyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557830
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)azetidine-3-carboxamide
CID 90557836
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 90557797
7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
CID 7584315
3,4-dihydro-2H-quinolin-1-yl-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557715
1-N,2-N-bis[2-(cyclohexen-1-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132739
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 50771431
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]azetidine-3-carboxamide
CID 52907998

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide (CID 90557692) is N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide is CCn1nnc2c(N3CC(C(=O)NCCC4=CCCCC4)C3)ncnc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
The InChIKey is UMCNFCONCQUQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-2-25-17-15(22-23-25)16(20-12-21-17)24-10-14(11-24)18(26)19-9-8-13-6-4-3-5-7-13/h6,12,14H,2-5,7-11H2,1H3,(H,19,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90557692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).