ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C22H35FN6O2 — CID 143035282

IUPACethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESC=C/C=C(F)\C=C/C.CC.CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1
InChIInChI=1S/C13H20N6O2.C7H9F.C2H6/c1-15-5-7-19(8-6-15)12-14-10-9(16(12)2)11(20)18(4)13(21)17(10)3;1-3-5-7(8)6-4-2;1-2/h5-8H2,1-4H3;3-6H,1H2,2H3;1-2H3/b;6-4-,7-5+;
InChIKeyCSJJCHVCFQCUFS-HHEXBWDDSA-N
MW434.56 g/mol
LogP2.35
Rot. Bonds3

About ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 143035282) has the molecular formula C22H35FN6O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
PubChem CID143035282
Molecular FormulaC22H35FN6O2
Molecular Weight434.56 g/mol
Exact Mass434.28
IUPAC Nameethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESC=C/C=C(F)\C=C/C.CC.CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1
InChIInChI=1S/C13H20N6O2.C7H9F.C2H6/c1-15-5-7-19(8-6-15)12-14-10-9(16(12)2)11(20)18(4)13(21)17(10)3;1-3-5-7(8)6-4-2;1-2/h5-8H2,1-4H3;3-6H,1H2,2H3;1-2H3/b;6-4-,7-5+;
InChIKeyCSJJCHVCFQCUFS-HHEXBWDDSA-N
XLogP2.35
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione
CID 941006
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
CID 2825476
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7358726
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 143035282) is ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is C=C/C=C(F)\C=C/C.CC.CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1.
What is the InChIKey of ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is CSJJCHVCFQCUFS-HHEXBWDDSA-N. The full InChI is InChI=1S/C13H20N6O2.C7H9F.C2H6/c1-15-5-7-19(8-6-15)12-14-10-9(16(12)2)11(20)18(4)13(21)17(10)3;1-3-5-7(8)6-4-2;1-2/h5-8H2,1-4H3;3-6H,1H2,2H3;1-2H3/b;6-4-,7-5+;.
What are the key properties of ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 434.56 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 143035282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).