8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C31H32N6O2 — CID 1398554

IUPAC8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C31H32N6O2/c1-22-10-9-11-23(20-22)21-37-27-28(34(2)31(39)33-29(27)38)32-30(37)36-18-16-35(17-19-36)26(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-15,20,26H,16-19,21H2,1-2H3,(H,33,38,39)
InChIKeyDVKXTOUVCLSORP-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.69
Rot. Bonds6

About 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1398554) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID1398554
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C31H32N6O2/c1-22-10-9-11-23(20-22)21-37-27-28(34(2)31(39)33-29(27)38)32-30(37)36-18-16-35(17-19-36)26(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-15,20,26H,16-19,21H2,1-2H3,(H,33,38,39)
InChIKeyDVKXTOUVCLSORP-UHFFFAOYSA-N
XLogP3.69
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 1398554) is 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is DVKXTOUVCLSORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-22-10-9-11-23(20-22)21-37-27-28(34(2)31(39)33-29(27)38)32-30(37)36-18-16-35(17-19-36)26(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-15,20,26H,16-19,21H2,1-2H3,(H,33,38,39).
What are the key properties of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 520.64 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).