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

C22H28ClN7O2 — CID 73402359

IUPAC6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN7O2/c1-15-13-30-18-19(26(2)22(32)25-20(18)31)24-21(30)29(15)12-11-27-7-9-28(10-8-27)14-16-3-5-17(23)6-4-16/h3-6,13,18-19H,7-12,14H2,1-2H3,(H,25,31,32)
InChIKeySFDOUIRCUWOLKR-UHFFFAOYSA-N
MW457.97 g/mol
LogP1.18
Rot. Bonds5

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

6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73402359) has the molecular formula C22H28ClN7O2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73402359
Molecular FormulaC22H28ClN7O2
Molecular Weight457.97 g/mol
Exact Mass457.20
IUPAC Name6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN7O2/c1-15-13-30-18-19(26(2)22(32)25-20(18)31)24-21(30)29(15)12-11-27-7-9-28(10-8-27)14-16-3-5-17(23)6-4-16/h3-6,13,18-19H,7-12,14H2,1-2H3,(H,25,31,32)
InChIKeySFDOUIRCUWOLKR-UHFFFAOYSA-N
XLogP1.18
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757239
6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757225
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258699
6-[2-(diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328067
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
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329035

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73402359) is 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is SFDOUIRCUWOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O2/c1-15-13-30-18-19(26(2)22(32)25-20(18)31)24-21(30)29(15)12-11-27-7-9-28(10-8-27)14-16-3-5-17(23)6-4-16/h3-6,13,18-19H,7-12,14H2,1-2H3,(H,25,31,32).
What are the key properties of 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.97 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73402359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).