2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione

C28H31N7O2 — CID 44512956

IUPAC2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C28H31N7O2/c1-30-25-24(26(36)31(2)28(30)37)35-20-23(21-10-5-3-6-11-21)34(27(35)29-25)15-9-14-32-16-18-33(19-17-32)22-12-7-4-8-13-22/h3-8,10-13,20H,9,14-19H2,1-2H3
InChIKeyGANDOFQJHIQVLA-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.57
Rot. Bonds6

About 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 44512956) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID44512956
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C28H31N7O2/c1-30-25-24(26(36)31(2)28(30)37)35-20-23(21-10-5-3-6-11-21)34(27(35)29-25)15-9-14-32-16-18-33(19-17-32)22-12-7-4-8-13-22/h3-8,10-13,20H,9,14-19H2,1-2H3
InChIKeyGANDOFQJHIQVLA-UHFFFAOYSA-N
XLogP2.57
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione (CID 44512956) is 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is GANDOFQJHIQVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-30-25-24(26(36)31(2)28(30)37)35-20-23(21-10-5-3-6-11-21)34(27(35)29-25)15-9-14-32-16-18-33(19-17-32)22-12-7-4-8-13-22/h3-8,10-13,20H,9,14-19H2,1-2H3.
What are the key properties of 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 497.60 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-phenyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44512956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).