7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione

C16H27N5O2 — CID 20562635

IUPAC7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
SMILESCc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN(C(C)C)C(C)C
InChIInChI=1S/C16H27N5O2/c1-10(2)20(11(3)4)8-9-21-12(5)17-14-13(21)15(22)19(7)16(23)18(14)6/h10-11H,8-9H2,1-7H3
InChIKeyPPEGZLMHOLEORC-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.86
Rot. Bonds5

About 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione

7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione (PubChem CID 20562635) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
PubChem CID20562635
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
SMILESCc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN(C(C)C)C(C)C
InChIInChI=1S/C16H27N5O2/c1-10(2)20(11(3)4)8-9-21-12(5)17-14-13(21)15(22)19(7)16(23)18(14)6/h10-11H,8-9H2,1-7H3
InChIKeyPPEGZLMHOLEORC-UHFFFAOYSA-N
XLogP0.86
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
CID 70578145
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
CID 20562678
7-[2-(dimethylamino)ethyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 54323379
7-[4-(diethylamino)butyl]-1,3,8-trimethylpurine-2,6-dione;7-[3-(diethylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[4-(dimethylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[4-(dimethylamino)butyl]-1,3,8-trimethylpurine-2,6-dione;7-[3-(dimethylamino)propyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 158252431
1-(1-aminopropan-2-yl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466471
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione;hydrochloride
CID 70577095

Frequently Asked Questions

What is the IUPAC name of 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione (CID 20562635) is 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione is Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN(C(C)C)C(C)C.
What is the InChIKey of 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione?
The InChIKey is PPEGZLMHOLEORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-10(2)20(11(3)4)8-9-21-12(5)17-14-13(21)15(22)19(7)16(23)18(14)6/h10-11H,8-9H2,1-7H3.
What are the key properties of 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione?
7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione has a molecular weight of 321.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione is sourced from PubChem (CID 20562635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).