N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C16H19N7O3 — CID 166409852

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N=N1
InChIInChI=1S/C16H19N7O3/c1-4-5-6-16(19-20-16)7-8-17-11(24)9-23-14(25)12-13(18-10-21(12)2)22(3)15(23)26/h1,10H,5-9H2,2-3H3,(H,17,24)
InChIKeyYQPOGWHMAQIVBX-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.48
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 166409852) has the molecular formula C16H19N7O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID166409852
Molecular FormulaC16H19N7O3
Molecular Weight357.37 g/mol
Exact Mass357.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N=N1
InChIInChI=1S/C16H19N7O3/c1-4-5-6-16(19-20-16)7-8-17-11(24)9-23-14(25)12-13(18-10-21(12)2)22(3)15(23)26/h1,10H,5-9H2,2-3H3,(H,17,24)
InChIKeyYQPOGWHMAQIVBX-UHFFFAOYSA-N
XLogP-0.48
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119525371
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119444940
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660023
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120654622
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 166409852) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is C#CCCC1(CCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is YQPOGWHMAQIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3/c1-4-5-6-16(19-20-16)7-8-17-11(24)9-23-14(25)12-13(18-10-21(12)2)22(3)15(23)26/h1,10H,5-9H2,2-3H3,(H,17,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 357.37 g/mol, XLogP of -0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 166409852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).