6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H28ClN7O2 — CID 73284285

IUPAC6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN7O2/c1-14-15(2)30-18-19(26(3)22(32)25-20(18)31)24-21(30)29(14)12-9-27-7-10-28(11-8-27)17-6-4-5-16(23)13-17/h4-6,13,18-19H,7-12H2,1-3H3,(H,25,31,32)
InChIKeyRSVAZMICRZQRID-UHFFFAOYSA-N
MW457.97 g/mol
LogP1.58
Rot. Bonds4

About 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284285) has the molecular formula C22H28ClN7O2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284285
Molecular FormulaC22H28ClN7O2
Molecular Weight457.97 g/mol
Exact Mass457.20
IUPAC Name6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN7O2/c1-14-15(2)30-18-19(26(3)22(32)25-20(18)31)24-21(30)29(14)12-9-27-7-10-28(11-8-27)17-6-4-5-16(23)13-17/h4-6,13,18-19H,7-12H2,1-3H3,(H,25,31,32)
InChIKeyRSVAZMICRZQRID-UHFFFAOYSA-N
XLogP1.58
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258353
6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369341
4,7,8-trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280249
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
CID 73282220
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372317

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284285) is 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RSVAZMICRZQRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O2/c1-14-15(2)30-18-19(26(3)22(32)25-20(18)31)24-21(30)29(14)12-9-27-7-10-28(11-8-27)17-6-4-5-16(23)13-17/h4-6,13,18-19H,7-12H2,1-3H3,(H,25,31,32).
What are the key properties of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.97 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).