N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide

C24H34ClN7O — CID 164612845

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide
SMILESC#CCCC1(CCNC(=O)CC(CCCCCCCCC)n2cnc3c(Cl)ncnc32)N=N1
InChIInChI=1S/C24H34ClN7O/c1-3-5-7-8-9-10-11-12-19(32-18-29-21-22(25)27-17-28-23(21)32)16-20(33)26-15-14-24(30-31-24)13-6-4-2/h2,17-19H,3,5-16H2,1H3,(H,26,33)
InChIKeyJCDFJRPDZRXMHF-UHFFFAOYSA-N
MW472.04 g/mol
LogP5.63
Rot. Bonds16

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide (PubChem CID 164612845) has the molecular formula C24H34ClN7O and a molecular weight of 472.04 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide
PubChem CID164612845
Molecular FormulaC24H34ClN7O
Molecular Weight472.04 g/mol
Exact Mass471.25
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide
SMILESC#CCCC1(CCNC(=O)CC(CCCCCCCCC)n2cnc3c(Cl)ncnc32)N=N1
InChIInChI=1S/C24H34ClN7O/c1-3-5-7-8-9-10-11-12-19(32-18-29-21-22(25)27-17-28-23(21)32)16-20(33)26-15-14-24(30-31-24)13-6-4-2/h2,17-19H,3,5-16H2,1H3,(H,26,33)
InChIKeyJCDFJRPDZRXMHF-UHFFFAOYSA-N
XLogP5.63
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(1-azidododecan-3-yl)-6-chloropurine
CID 156697636
9-[(3R)-1-azidododecan-3-yl]-6-chloropurine
CID 164613868
N-methyl-9-tetradecan-7-ylpurin-6-amine
CID 154963905
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 166430328
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 166409827
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)acetamide
CID 166416747
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N,N-dimethyl-9-undecan-4-ylpurin-6-amine
CID 137470783
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 166409852
2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416785
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
CID 166430355
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)acetamide
CID 167860410

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide (CID 164612845) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide is C#CCCC1(CCNC(=O)CC(CCCCCCCCC)n2cnc3c(Cl)ncnc32)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide?
The InChIKey is JCDFJRPDZRXMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN7O/c1-3-5-7-8-9-10-11-12-19(32-18-29-21-22(25)27-17-28-23(21)32)16-20(33)26-15-14-24(30-31-24)13-6-4-2/h2,17-19H,3,5-16H2,1H3,(H,26,33).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide has a molecular weight of 472.04 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 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]-3-(6-chloropurin-9-yl)dodecanamide is sourced from PubChem (CID 164612845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).