6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C28H30ClN7O2 — CID 44513279

IUPAC6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C28H30ClN7O2/c1-31-25-24(26(37)32(2)28(31)38)36-19-23(20-8-4-3-5-9-20)35(27(36)30-25)13-7-12-33-14-16-34(17-15-33)22-11-6-10-21(29)18-22/h3-6,8-11,18-19H,7,12-17H2,1-2H3
InChIKeyFKLPWLGTPVBKDG-UHFFFAOYSA-N
MW532.05 g/mol
LogP3.22
Rot. Bonds6

About 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 44513279) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID44513279
Molecular FormulaC28H30ClN7O2
Molecular Weight532.05 g/mol
Exact Mass531.21
IUPAC Name6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C28H30ClN7O2/c1-31-25-24(26(37)32(2)28(31)38)36-19-23(20-8-4-3-5-9-20)35(27(36)30-25)13-7-12-33-14-16-34(17-15-33)22-11-6-10-21(29)18-22/h3-6,8-11,18-19H,7,12-17H2,1-2H3
InChIKeyFKLPWLGTPVBKDG-UHFFFAOYSA-N
XLogP3.22
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 44513279) is 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FKLPWLGTPVBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c1-31-25-24(26(37)32(2)28(31)38)36-19-23(20-8-4-3-5-9-20)35(27(36)30-25)13-7-12-33-14-16-34(17-15-33)22-11-6-10-21(29)18-22/h3-6,8-11,18-19H,7,12-17H2,1-2H3.
What are the key properties of 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 532.05 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44513279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).