3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione

C25H28N10O2S — CID 78374114

IUPAC3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCN(c3ccccc3)CC1)N2CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C25H28N10O2S/c1-31-21-20(22(36)27-24(31)37)34(16-17-38-25-28-29-30-35(25)19-10-6-3-7-11-19)23(26-21)33-14-12-32(13-15-33)18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3,(H,27,36,37)
InChIKeyHHSAXABPGFQQLK-UHFFFAOYSA-N
MW532.63 g/mol
LogP1.12
Rot. Bonds6

About 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione

3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione (PubChem CID 78374114) has the molecular formula C25H28N10O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
PubChem CID78374114
Molecular FormulaC25H28N10O2S
Molecular Weight532.63 g/mol
Exact Mass532.21
IUPAC Name3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCN(c3ccccc3)CC1)N2CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C25H28N10O2S/c1-31-21-20(22(36)27-24(31)37)34(16-17-38-25-28-29-30-35(25)19-10-6-3-7-11-19)23(26-21)33-14-12-32(13-15-33)18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3,(H,27,36,37)
InChIKeyHHSAXABPGFQQLK-UHFFFAOYSA-N
XLogP1.12
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 74739298
8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78325772
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78304908
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate
CID 78376742
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
CID 78351082
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione (CID 78374114) is 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCN(c3ccccc3)CC1)N2CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is HHSAXABPGFQQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O2S/c1-31-21-20(22(36)27-24(31)37)34(16-17-38-25-28-29-30-35(25)19-10-6-3-7-11-19)23(26-21)33-14-12-32(13-15-33)18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3,(H,27,36,37).
What are the key properties of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 532.63 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78374114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).