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

C58H66F2N12O5 — CID 155432514

IUPAC8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccc(Cn2c(=O)[nH]c(=O)c3c2nc(N2CCN(CCc4ccc(C(C)(C)C)cc4)CC2)n3Cc2ccccc2F)cc1F
InChIInChI=1S/C58H66F2N12O5/c1-57(2,3)42-18-13-37(14-19-42)22-23-66-24-26-68(27-25-66)54-62-50-48(71(54)35-40-10-8-9-11-44(40)59)52(75)64-56(77)72(50)34-39-12-17-41(45(60)32-39)36-70-47-49(65(7)55(76)63-51(47)74)61-53(70)69-30-28-67(29-31-69)46(73)33-38-15-20-43(21-16-38)58(4,5)6/h8-21,32H,22-31,33-36H2,1-7H3,(H,63,74,76)(H,64,75,77)
InChIKeyXMZVPOWAEYRSMW-UHFFFAOYSA-N
MW1049.24 g/mol
LogP5.90
Rot. Bonds13

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

8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione (PubChem CID 155432514) has the molecular formula C58H66F2N12O5 and a molecular weight of 1049.24 g/mol. Its IUPAC name is 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione
PubChem CID155432514
Molecular FormulaC58H66F2N12O5
Molecular Weight1049.24 g/mol
Exact Mass1048.52
IUPAC Name8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccc(Cn2c(=O)[nH]c(=O)c3c2nc(N2CCN(CCc4ccc(C(C)(C)C)cc4)CC2)n3Cc2ccccc2F)cc1F
InChIInChI=1S/C58H66F2N12O5/c1-57(2,3)42-18-13-37(14-19-42)22-23-66-24-26-68(27-25-66)54-62-50-48(71(54)35-40-10-8-9-11-44(40)59)52(75)64-56(77)72(50)34-39-12-17-41(45(60)32-39)36-70-47-49(65(7)55(76)63-51(47)74)61-53(70)69-30-28-67(29-31-69)46(73)33-38-15-20-43(21-16-38)58(4,5)6/h8-21,32H,22-31,33-36H2,1-7H3,(H,63,74,76)(H,64,75,77)
InChIKeyXMZVPOWAEYRSMW-UHFFFAOYSA-N
XLogP5.90
TPSA175.39 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.24
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione (CID 155432514) is 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccc(Cn2c(=O)[nH]c(=O)c3c2nc(N2CCN(CCc4ccc(C(C)(C)C)cc4)CC2)n3Cc2ccccc2F)cc1F.
What is the InChIKey of 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is XMZVPOWAEYRSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66F2N12O5/c1-57(2,3)42-18-13-37(14-19-42)22-23-66-24-26-68(27-25-66)54-62-50-48(71(54)35-40-10-8-9-11-44(40)59)52(75)64-56(77)72(50)34-39-12-17-41(45(60)32-39)36-70-47-49(65(7)55(76)63-51(47)74)61-53(70)69-30-28-67(29-31-69)46(73)33-38-15-20-43(21-16-38)58(4,5)6/h8-21,32H,22-31,33-36H2,1-7H3,(H,63,74,76)(H,64,75,77).
What are the key properties of 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione?
8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 1049.24 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 155432514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).