8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione

C38H50N12O4 — CID 156589953

IUPAC8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(CN1C(N2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C)CN1C(N2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C38H50N12O4/c1-26(22-49-29-31(43(2)37(53)41-33(29)51)39-35(49)47-18-14-45(15-19-47)24-27-10-6-4-7-11-27)23-50-30-32(44(3)38(54)42-34(30)52)40-36(50)48-20-16-46(17-21-48)25-28-12-8-5-9-13-28/h4-13,26,29-32H,14-25H2,1-3H3,(H,41,51,53)(H,42,52,54)
InChIKeySUUDRTIMWBHDMV-UHFFFAOYSA-N
MW738.90 g/mol
LogP0.35
Rot. Bonds8

About 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156589953) has the molecular formula C38H50N12O4 and a molecular weight of 738.90 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID156589953
Molecular FormulaC38H50N12O4
Molecular Weight738.90 g/mol
Exact Mass738.41
IUPAC Name8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(CN1C(N2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C)CN1C(N2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C38H50N12O4/c1-26(22-49-29-31(43(2)37(53)41-33(29)51)39-35(49)47-18-14-45(15-19-47)24-27-10-6-4-7-11-27)23-50-30-32(44(3)38(54)42-34(30)52)40-36(50)48-20-16-46(17-21-48)25-28-12-8-5-9-13-28/h4-13,26,29-32H,14-25H2,1-3H3,(H,41,51,53)(H,42,52,54)
InChIKeySUUDRTIMWBHDMV-UHFFFAOYSA-N
XLogP0.35
TPSA142.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329035
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 156589953) is 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione is CC(CN1C(N2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C)CN1C(N2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is SUUDRTIMWBHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N12O4/c1-26(22-49-29-31(43(2)37(53)41-33(29)51)39-35(49)47-18-14-45(15-19-47)24-27-10-6-4-7-11-27)23-50-30-32(44(3)38(54)42-34(30)52)40-36(50)48-20-16-46(17-21-48)25-28-12-8-5-9-13-28/h4-13,26,29-32H,14-25H2,1-3H3,(H,41,51,53)(H,42,52,54).
What are the key properties of 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 738.90 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156589953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).