2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide

C18H14ClN7O2 — CID 142152936

IUPAC2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1nnc2c(-c3ccco3)nc(N3CC3)nc21)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClN7O2/c19-11-3-1-4-12(9-11)20-14(27)10-26-17-16(23-24-26)15(13-5-2-8-28-13)21-18(22-17)25-6-7-25/h1-5,8-9H,6-7,10H2,(H,20,27)
InChIKeyJUMMAGXJJYITRD-UHFFFAOYSA-N
MW395.81 g/mol
LogP2.59
Rot. Bonds5

About 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide

2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 142152936) has the molecular formula C18H14ClN7O2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide
PubChem CID142152936
Molecular FormulaC18H14ClN7O2
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1nnc2c(-c3ccco3)nc(N3CC3)nc21)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClN7O2/c19-11-3-1-4-12(9-11)20-14(27)10-26-17-16(23-24-26)15(13-5-2-8-28-13)21-18(22-17)25-6-7-25/h1-5,8-9H,6-7,10H2,(H,20,27)
InChIKeyJUMMAGXJJYITRD-UHFFFAOYSA-N
XLogP2.59
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780580
N-(3-chlorophenyl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501428
N-(3-chlorophenyl)-2-(4H-chromeno[3,4-d]triazol-1-yl)acetamide
CID 177088713
2-[2-amino-6-(furan-2-yl)purin-9-yl]-N-(3-methoxyphenyl)acetamide
CID 58758762
N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide
CID 90699493
3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55530819
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-1-yl]acetamide
CID 9421628
N-(3-chlorophenyl)-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52546939
N-(3-chloro-4-fluorophenyl)-2-[7-(furan-2-yl)-5-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-4-yl]acetamide
CID 39859141
2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(3-chloro-4-piperidin-1-ylphenyl)acetamide
CID 92571086
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide (CID 142152936) is 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide is O=C(Cn1nnc2c(-c3ccco3)nc(N3CC3)nc21)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is JUMMAGXJJYITRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O2/c19-11-3-1-4-12(9-11)20-14(27)10-26-17-16(23-24-26)15(13-5-2-8-28-13)21-18(22-17)25-6-7-25/h1-5,8-9H,6-7,10H2,(H,20,27).
What are the key properties of 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide?
2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 395.81 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aziridin-1-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 142152936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).