5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C48H46N8O8 — CID 138555606

IUPAC5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOCC(O)COc1ccc(-c2cn(-c3ccc(C(C(O)COc4ccc(-c5cn(-c6ccccc6)c6nc[nH]c(=O)c56)cc4)N4CCN(C)C(=O)C4)cc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C48H46N8O8/c1-53-20-21-54(24-41(53)59)44(40(58)27-64-37-18-12-31(13-19-37)38-22-55(33-6-4-3-5-7-33)45-42(38)47(60)51-28-49-45)32-8-14-34(15-9-32)56-23-39(43-46(56)50-29-52-48(43)61)30-10-16-36(17-11-30)63-26-35(57)25-62-2/h3-19,22-23,28-29,35,40,44,57-58H,20-21,24-27H2,1-2H3,(H,49,51,60)(H,50,52,61)
InChIKeyMBKZEVDWTGQMFB-UHFFFAOYSA-N
MW862.94 g/mol
LogP4.72
Rot. Bonds15

About 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138555606) has the molecular formula C48H46N8O8 and a molecular weight of 862.94 g/mol. Its IUPAC name is 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138555606
Molecular FormulaC48H46N8O8
Molecular Weight862.94 g/mol
Exact Mass862.34
IUPAC Name5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOCC(O)COc1ccc(-c2cn(-c3ccc(C(C(O)COc4ccc(-c5cn(-c6ccccc6)c6nc[nH]c(=O)c56)cc4)N4CCN(C)C(=O)C4)cc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C48H46N8O8/c1-53-20-21-54(24-41(53)59)44(40(58)27-64-37-18-12-31(13-19-37)38-22-55(33-6-4-3-5-7-33)45-42(38)47(60)51-28-49-45)32-8-14-34(15-9-32)56-23-39(43-46(56)50-29-52-48(43)61)30-10-16-36(17-11-30)63-26-35(57)25-62-2/h3-19,22-23,28-29,35,40,44,57-58H,20-21,24-27H2,1-2H3,(H,49,51,60)(H,50,52,61)
InChIKeyMBKZEVDWTGQMFB-UHFFFAOYSA-N
XLogP4.72
TPSA193.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.94
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138555606) is 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is COCC(O)COc1ccc(-c2cn(-c3ccc(C(C(O)COc4ccc(-c5cn(-c6ccccc6)c6nc[nH]c(=O)c56)cc4)N4CCN(C)C(=O)C4)cc3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is MBKZEVDWTGQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N8O8/c1-53-20-21-54(24-41(53)59)44(40(58)27-64-37-18-12-31(13-19-37)38-22-55(33-6-4-3-5-7-33)45-42(38)47(60)51-28-49-45)32-8-14-34(15-9-32)56-23-39(43-46(56)50-29-52-48(43)61)30-10-16-36(17-11-30)63-26-35(57)25-62-2/h3-19,22-23,28-29,35,40,44,57-58H,20-21,24-27H2,1-2H3,(H,49,51,60)(H,50,52,61).
What are the key properties of 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 862.94 g/mol, XLogP of 4.72, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-hydroxy-3-[4-[5-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138555606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).