bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone

C51H66N16O5 — CID 87260832

IUPACbis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C(N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C1
InChIInChI=1S/C51H66N16O5/c1-58-17-19-64(41(31-58)60-13-9-37(10-14-60)66-33-52-45-43(35-5-3-7-39(68)29-35)54-49(56-47(45)66)62-21-25-71-26-22-62)51(70)65-20-18-59(2)32-42(65)61-15-11-38(12-16-61)67-34-53-46-44(36-6-4-8-40(69)30-36)55-50(57-48(46)67)63-23-27-72-28-24-63/h3-8,29-30,33-34,37-38,41-42,68-69H,9-28,31-32H2,1-2H3
InChIKeyRSGITLKOHYKQHT-UHFFFAOYSA-N
MW983.20 g/mol
LogP3.63
Rot. Bonds8

About bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone

bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone (PubChem CID 87260832) has the molecular formula C51H66N16O5 and a molecular weight of 983.20 g/mol. Its IUPAC name is bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
PubChem CID87260832
Molecular FormulaC51H66N16O5
Molecular Weight983.20 g/mol
Exact Mass982.54
IUPAC Namebis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C(N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C1
InChIInChI=1S/C51H66N16O5/c1-58-17-19-64(41(31-58)60-13-9-37(10-14-60)66-33-52-45-43(35-5-3-7-39(68)29-35)54-49(56-47(45)66)62-21-25-71-26-22-62)51(70)65-20-18-59(2)32-42(65)61-15-11-38(12-16-61)67-34-53-46-44(36-6-4-8-40(69)30-36)55-50(57-48(46)67)63-23-27-72-28-24-63/h3-8,29-30,33-34,37-38,41-42,68-69H,9-28,31-32H2,1-2H3
InChIKeyRSGITLKOHYKQHT-UHFFFAOYSA-N
XLogP3.63
TPSA189.11 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.20
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone with MolForge

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Related Compounds

3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
3-(6-morpholino-9-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073081
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
3-(6-morpholino-9-(1-((6-morpholinopyridin-3-yl)methyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073388
3-(6-morpholino-9-(piperidin-4-yl)-9H-purin-2-yl)phenol
CID 46225280
1-[4-[[6-(3-Hydroxyphenyl)-8-morpholin-4-ylimidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]ethanone
CID 57398381
3-[9-[1-[(6-Fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
CID 25073694
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
CID 25255554
3-[9-[(2,6-Difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255558
3-[2-Morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
CID 25255655
3-[9-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255752

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The IUPAC name of bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone (CID 87260832) is bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C(N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C1.
What is the InChIKey of bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The InChIKey is RSGITLKOHYKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N16O5/c1-58-17-19-64(41(31-58)60-13-9-37(10-14-60)66-33-52-45-43(35-5-3-7-39(68)29-35)54-49(56-47(45)66)62-21-25-71-26-22-62)51(70)65-20-18-59(2)32-42(65)61-15-11-38(12-16-61)67-34-53-46-44(36-6-4-8-40(69)30-36)55-50(57-48(46)67)63-23-27-72-28-24-63/h3-8,29-30,33-34,37-38,41-42,68-69H,9-28,31-32H2,1-2H3.
What are the key properties of bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 983.20 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 87260832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).