8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione

C56H64F2N12O5 — CID 155432325

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4Cc4ccc(Cn5c(N6CCN(Cc7ccc(C(C)(C)C)cc7)CC6)nc6c5c(=O)n(CO)c(=O)n6C)c(F)c4)n3Cc3ccccc3F)CC2)c1
InChIInChI=1S/C56H64F2N12O5/c1-36-12-13-37(2)42(28-36)32-64-22-26-66(27-23-64)53-60-49-47(68(53)33-40-10-8-9-11-44(40)57)50(72)62(7)55(75)69(49)31-39-14-17-41(45(58)29-39)34-67-46-48(61(6)54(74)70(35-71)51(46)73)59-52(67)65-24-20-63(21-25-65)30-38-15-18-43(19-16-38)56(3,4)5/h8-19,28-29,71H,20-27,30-35H2,1-7H3
InChIKeyHUIVEWNOBDUWFA-UHFFFAOYSA-N
MW1023.20 g/mol
LogP5.04
Rot. Bonds13

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione (PubChem CID 155432325) has the molecular formula C56H64F2N12O5 and a molecular weight of 1023.20 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione
PubChem CID155432325
Molecular FormulaC56H64F2N12O5
Molecular Weight1023.20 g/mol
Exact Mass1022.51
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4Cc4ccc(Cn5c(N6CCN(Cc7ccc(C(C)(C)C)cc7)CC6)nc6c5c(=O)n(CO)c(=O)n6C)c(F)c4)n3Cc3ccccc3F)CC2)c1
InChIInChI=1S/C56H64F2N12O5/c1-36-12-13-37(2)42(28-36)32-64-22-26-66(27-23-64)53-60-49-47(68(53)33-40-10-8-9-11-44(40)57)50(72)62(7)55(75)69(49)31-39-14-17-41(45(58)29-39)34-67-46-48(61(6)54(74)70(35-71)51(46)73)59-52(67)65-24-20-63(21-25-65)30-38-15-18-43(19-16-38)56(3,4)5/h8-19,28-29,71H,20-27,30-35H2,1-7H3
InChIKeyHUIVEWNOBDUWFA-UHFFFAOYSA-N
XLogP5.04
TPSA156.83 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.20
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione (CID 155432325) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione is Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4Cc4ccc(Cn5c(N6CCN(Cc7ccc(C(C)(C)C)cc7)CC6)nc6c5c(=O)n(CO)c(=O)n6C)c(F)c4)n3Cc3ccccc3F)CC2)c1.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione?
The InChIKey is HUIVEWNOBDUWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64F2N12O5/c1-36-12-13-37(2)42(28-36)32-64-22-26-66(27-23-64)53-60-49-47(68(53)33-40-10-8-9-11-44(40)57)50(72)62(7)55(75)69(49)31-39-14-17-41(45(58)29-39)34-67-46-48(61(6)54(74)70(35-71)51(46)73)59-52(67)65-24-20-63(21-25-65)30-38-15-18-43(19-16-38)56(3,4)5/h8-19,28-29,71H,20-27,30-35H2,1-7H3.
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione has a molecular weight of 1023.20 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 155432325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).