N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide

C15H18N8O — CID 166409827

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESC#CCCC1(CCNC(=O)CN(C)c2ncnc3nc[nH]c23)N=N1
InChIInChI=1S/C15H18N8O/c1-3-4-5-15(21-22-15)6-7-16-11(24)8-23(2)14-12-13(18-9-17-12)19-10-20-14/h1,9-10H,4-8H2,2H3,(H,16,24)(H,17,18,19,20)
InChIKeyHBIPSPVIVHOJCO-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.87
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide (PubChem CID 166409827) has the molecular formula C15H18N8O and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
PubChem CID166409827
Molecular FormulaC15H18N8O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESC#CCCC1(CCNC(=O)CN(C)c2ncnc3nc[nH]c23)N=N1
InChIInChI=1S/C15H18N8O/c1-3-4-5-15(21-22-15)6-7-16-11(24)8-23(2)14-12-13(18-9-17-12)19-10-20-14/h1,9-10H,4-8H2,2H3,(H,16,24)(H,17,18,19,20)
InChIKeyHBIPSPVIVHOJCO-UHFFFAOYSA-N
XLogP0.87
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119621339
N-(2-amino-2-ethylbutyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119643710
2-[methyl(7H-purin-6-yl)amino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 75479562
N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51113708
N-(3-cyclohexyloxypropyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51077841
N-[2-(3-methoxyphenyl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479729
N-[2-(3-methylphenoxy)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75466655
2-[methyl(7H-purin-6-yl)amino]-N-(5-methyl-2-pyridinyl)acetamide
CID 167835478
N-[2-(3-fluorophenoxy)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479593
N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51089069
N-(2,6-difluorophenyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 154748178
3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
CID 119362648

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide (CID 166409827) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide is C#CCCC1(CCNC(=O)CN(C)c2ncnc3nc[nH]c23)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The InChIKey is HBIPSPVIVHOJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O/c1-3-4-5-15(21-22-15)6-7-16-11(24)8-23(2)14-12-13(18-9-17-12)19-10-20-14/h1,9-10H,4-8H2,2H3,(H,16,24)(H,17,18,19,20).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide has a molecular weight of 326.36 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide is sourced from PubChem (CID 166409827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).