bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone

C53H62N20O3 — CID 87260857

IUPACbis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)C(c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)C1
InChIInChI=1S/C53H62N20O3/c1-66-15-17-72(41(31-66)37-7-3-35(4-8-37)11-13-70-33-60-45-43(39-27-56-49(54)57-28-39)62-51(64-47(45)70)68-19-23-75-24-20-68)53(74)73-18-16-67(2)32-42(73)38-9-5-36(6-10-38)12-14-71-34-61-46-44(40-29-58-50(55)59-30-40)63-52(65-48(46)71)69-21-25-76-26-22-69/h3-10,27-30,33-34,41-42H,11-26,31-32H2,1-2H3,(H2,54,56,57)(H2,55,58,59)
InChIKeyGXLVVBVIZWQYJS-UHFFFAOYSA-N
MW1027.22 g/mol
LogP3.60
Rot. Bonds12

About bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone

bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone (PubChem CID 87260857) has the molecular formula C53H62N20O3 and a molecular weight of 1027.22 g/mol. Its IUPAC name is bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone
PubChem CID87260857
Molecular FormulaC53H62N20O3
Molecular Weight1027.22 g/mol
Exact Mass1026.53
IUPAC Namebis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)C(c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)C1
InChIInChI=1S/C53H62N20O3/c1-66-15-17-72(41(31-66)37-7-3-35(4-8-37)11-13-70-33-60-45-43(39-27-56-49(54)57-28-39)62-51(64-47(45)70)68-19-23-75-24-20-68)53(74)73-18-16-67(2)32-42(73)38-9-5-36(6-10-38)12-14-71-34-61-46-44(40-29-58-50(55)59-30-40)63-52(65-48(46)71)69-21-25-76-26-22-69/h3-10,27-30,33-34,41-42H,11-26,31-32H2,1-2H3,(H2,54,56,57)(H2,55,58,59)
InChIKeyGXLVVBVIZWQYJS-UHFFFAOYSA-N
XLogP3.60
TPSA245.77 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.22
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone?
The IUPAC name of bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone (CID 87260857) is bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)N2CCN(C)CC2c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)C(c2ccc(CCn3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)C1.
What is the InChIKey of bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone?
The InChIKey is GXLVVBVIZWQYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N20O3/c1-66-15-17-72(41(31-66)37-7-3-35(4-8-37)11-13-70-33-60-45-43(39-27-56-49(54)57-28-39)62-51(64-47(45)70)68-19-23-75-24-20-68)53(74)73-18-16-67(2)32-42(73)38-9-5-36(6-10-38)12-14-71-34-61-46-44(40-29-58-50(55)59-30-40)63-52(65-48(46)71)69-21-25-76-26-22-69/h3-10,27-30,33-34,41-42H,11-26,31-32H2,1-2H3,(H2,54,56,57)(H2,55,58,59).
What are the key properties of bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone?
bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 1027.22 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 87260857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).