5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C48H47N9O5 — CID 138555799

IUPAC5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN(C)CCCOc1ccc(-c2cn(-c3cccc(CC(C)(O)CN4CCN(c5ccc(-c6cn(-c7ccccc7)c7nc[nH]c(=O)c67)cc5)C4=O)c3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C48H47N9O5/c1-48(61,26-32-9-7-12-37(25-32)57-28-40(42-44(57)50-31-52-46(42)59)34-15-19-38(20-16-34)62-24-8-21-53(2)3)29-54-22-23-55(47(54)60)36-17-13-33(14-18-36)39-27-56(35-10-5-4-6-11-35)43-41(39)45(58)51-30-49-43/h4-7,9-20,25,27-28,30-31,61H,8,21-24,26,29H2,1-3H3,(H,49,51,58)(H,50,52,59)
InChIKeySHNWNWMVRMSYEL-UHFFFAOYSA-N
MW829.96 g/mol
LogP6.64
Rot. Bonds14

About 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138555799) has the molecular formula C48H47N9O5 and a molecular weight of 829.96 g/mol. Its IUPAC name is 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138555799
Molecular FormulaC48H47N9O5
Molecular Weight829.96 g/mol
Exact Mass829.37
IUPAC Name5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN(C)CCCOc1ccc(-c2cn(-c3cccc(CC(C)(O)CN4CCN(c5ccc(-c6cn(-c7ccccc7)c7nc[nH]c(=O)c67)cc5)C4=O)c3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C48H47N9O5/c1-48(61,26-32-9-7-12-37(25-32)57-28-40(42-44(57)50-31-52-46(42)59)34-15-19-38(20-16-34)62-24-8-21-53(2)3)29-54-22-23-55(47(54)60)36-17-13-33(14-18-36)39-27-56(35-10-5-4-6-11-35)43-41(39)45(58)51-30-49-43/h4-7,9-20,25,27-28,30-31,61H,8,21-24,26,29H2,1-3H3,(H,49,51,58)(H,50,52,59)
InChIKeySHNWNWMVRMSYEL-UHFFFAOYSA-N
XLogP6.64
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.96
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]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-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138555799) is 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CN(C)CCCOc1ccc(-c2cn(-c3cccc(CC(C)(O)CN4CCN(c5ccc(-c6cn(-c7ccccc7)c7nc[nH]c(=O)c67)cc5)C4=O)c3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SHNWNWMVRMSYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N9O5/c1-48(61,26-32-9-7-12-37(25-32)57-28-40(42-44(57)50-31-52-46(42)59)34-15-19-38(20-16-34)62-24-8-21-53(2)3)29-54-22-23-55(47(54)60)36-17-13-33(14-18-36)39-27-56(35-10-5-4-6-11-35)43-41(39)45(58)51-30-49-43/h4-7,9-20,25,27-28,30-31,61H,8,21-24,26,29H2,1-3H3,(H,49,51,58)(H,50,52,59).
What are the key properties of 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 829.96 g/mol, XLogP of 6.64, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[3-[3-[5-[4-[3-(dimethylamino)propoxy]phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-hydroxy-2-methylpropyl]-2-oxoimidazolidin-1-yl]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138555799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).