8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

C22H32N6O2 — CID 74582087

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCCN1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)CC1
InChIInChI=1S/C22H32N6O2/c1-3-26-12-14-27(15-13-26)16-18-23-20-19(21(29)24-22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,19-20H,3,7,10-16H2,1-2H3,(H,24,29,30)
InChIKeyXOVQTLXJLIBDDI-UHFFFAOYSA-N
MW412.54 g/mol
LogP0.85
Rot. Bonds7

About 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74582087) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID74582087
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCCN1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)CC1
InChIInChI=1S/C22H32N6O2/c1-3-26-12-14-27(15-13-26)16-18-23-20-19(21(29)24-22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,19-20H,3,7,10-16H2,1-2H3,(H,24,29,30)
InChIKeyXOVQTLXJLIBDDI-UHFFFAOYSA-N
XLogP0.85
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74574042
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (CID 74582087) is 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is CCN1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is XOVQTLXJLIBDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-3-26-12-14-27(15-13-26)16-18-23-20-19(21(29)24-22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,19-20H,3,7,10-16H2,1-2H3,(H,24,29,30).
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 412.54 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74582087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).