7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione

C20H29N5O2 — CID 110180441

IUPAC7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNC23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIInChI=1S/C20H29N5O2/c1-23-17-16(18(26)24(2)19(23)27)25(12-21-17)5-3-4-22-20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,22H,3-11H2,1-2H3
InChIKeyUDZLEKABEYLQLC-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.38
Rot. Bonds5

About 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione

7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110180441) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110180441
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNC23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIInChI=1S/C20H29N5O2/c1-23-17-16(18(26)24(2)19(23)27)25(12-21-17)5-3-4-22-20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,22H,3-11H2,1-2H3
InChIKeyUDZLEKABEYLQLC-UHFFFAOYSA-N
XLogP1.38
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide
CID 3430224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione (CID 110180441) is 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCNC23CC4CC(CC(C4)C2)C3)n(C)c1=O.
What is the InChIKey of 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UDZLEKABEYLQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-23-17-16(18(26)24(2)19(23)27)25(12-21-17)5-3-4-22-20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,22H,3-11H2,1-2H3.
What are the key properties of 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 371.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-adamantylamino)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110180441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).