7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine

C25H40N8O — CID 143941920

IUPAC7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine
SMILESC=CC(C)C(N)/C=C/C(C)(C)C.CCC(CCNc1ncc2c(ncn2C)n1)Cc1nnco1
InChIInChI=1S/C14H19N7O.C11H21N/c1-3-10(6-12-20-18-9-22-12)4-5-15-14-16-7-11-13(19-14)17-8-21(11)2;1-6-9(2)10(12)7-8-11(3,4)5/h7-10H,3-6H2,1-2H3,(H,15,16,19);6-10H,1,12H2,2-5H3/b;8-7+
InChIKeyOWEASRVMXUUTMP-ILHSMLOTSA-N
MW468.65 g/mol
LogP4.56
Rot. Bonds10

About 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine

7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine (PubChem CID 143941920) has the molecular formula C25H40N8O and a molecular weight of 468.65 g/mol. Its IUPAC name is 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine.

Molecular Properties

Compound Name7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine
PubChem CID143941920
Molecular FormulaC25H40N8O
Molecular Weight468.65 g/mol
Exact Mass468.33
IUPAC Name7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine
SMILESC=CC(C)C(N)/C=C/C(C)(C)C.CCC(CCNc1ncc2c(ncn2C)n1)Cc1nnco1
InChIInChI=1S/C14H19N7O.C11H21N/c1-3-10(6-12-20-18-9-22-12)4-5-15-14-16-7-11-13(19-14)17-8-21(11)2;1-6-9(2)10(12)7-8-11(3,4)5/h7-10H,3-6H2,1-2H3,(H,15,16,19);6-10H,1,12H2,2-5H3/b;8-7+
InChIKeyOWEASRVMXUUTMP-ILHSMLOTSA-N
XLogP4.56
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-7-methylpurin-2-amine
CID 162630034
7-methyl-N-[3-(2H-tetrazol-5-yl)propyl]purin-2-amine
CID 157019497
4-[2-[(7-methylpurin-2-yl)amino]ethyl]benzenesulfonamide
CID 157016797
7-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]purin-2-amine
CID 157016578
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-methylpurin-2-amine
CID 163310513
formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine
CID 166598090
2-ethoxy-7-methylpurine
CID 173296379
1-N-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974564
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(3-methylbutyl)-1,2,4-triazin-3-amine
CID 112956478
5-ethyl-1-methylimidazo[4,5-b]pyridine
CID 142220331
1-N-(5-ethylpyrimidin-2-yl)butane-1,3-diamine
CID 116974540
2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 11972200

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine?
The IUPAC name of 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine (CID 143941920) is 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine.
What is the SMILES notation for 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine?
The canonical SMILES for 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine is C=CC(C)C(N)/C=C/C(C)(C)C.CCC(CCNc1ncc2c(ncn2C)n1)Cc1nnco1.
What is the InChIKey of 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine?
The InChIKey is OWEASRVMXUUTMP-ILHSMLOTSA-N. The full InChI is InChI=1S/C14H19N7O.C11H21N/c1-3-10(6-12-20-18-9-22-12)4-5-15-14-16-7-11-13(19-14)17-8-21(11)2;1-6-9(2)10(12)7-8-11(3,4)5/h7-10H,3-6H2,1-2H3,(H,15,16,19);6-10H,1,12H2,2-5H3/b;8-7+.
What are the key properties of 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine?
7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine has a molecular weight of 468.65 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[3-(1,3,4-oxadiazol-2-ylmethyl)pentyl]purin-2-amine;(5E)-3,7,7-trimethylocta-1,5-dien-4-amine is sourced from PubChem (CID 143941920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).