2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

C44H33F3N6O7 — CID 155247439

IUPAC2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOC1COC2C(Oc3ccc(-c4cn(-c5ccccc5)c5nc[nH]c(=O)c45)cc3-c3nc4c(-c5ccc(OC(F)(F)F)cc5)cn(-c5ccccc5)c4c(=O)[nH]3)COC12
InChIInChI=1S/C44H33F3N6O7/c1-56-33-21-57-39-34(22-58-38(33)39)59-32-17-14-25(30-19-53(27-10-6-3-7-11-27)41-35(30)42(54)49-23-48-41)18-29(32)40-50-36-31(24-12-15-28(16-13-24)60-44(45,46)47)20-52(37(36)43(55)51-40)26-8-4-2-5-9-26/h2-20,23,33-34,38-39H,21-22H2,1H3,(H,48,49,54)(H,50,51,55)
InChIKeyLEWZSWASNCGRFB-UHFFFAOYSA-N
MW814.78 g/mol
LogP7.20
Rot. Bonds9

About 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155247439) has the molecular formula C44H33F3N6O7 and a molecular weight of 814.78 g/mol. Its IUPAC name is 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155247439
Molecular FormulaC44H33F3N6O7
Molecular Weight814.78 g/mol
Exact Mass814.24
IUPAC Name2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOC1COC2C(Oc3ccc(-c4cn(-c5ccccc5)c5nc[nH]c(=O)c45)cc3-c3nc4c(-c5ccc(OC(F)(F)F)cc5)cn(-c5ccccc5)c4c(=O)[nH]3)COC12
InChIInChI=1S/C44H33F3N6O7/c1-56-33-21-57-39-34(22-58-38(33)39)59-32-17-14-25(30-19-53(27-10-6-3-7-11-27)41-35(30)42(54)49-23-48-41)18-29(32)40-50-36-31(24-12-15-28(16-13-24)60-44(45,46)47)20-52(37(36)43(55)51-40)26-8-4-2-5-9-26/h2-20,23,33-34,38-39H,21-22H2,1H3,(H,48,49,54)(H,50,51,55)
InChIKeyLEWZSWASNCGRFB-UHFFFAOYSA-N
XLogP7.20
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.78
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155247439) is 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is COC1COC2C(Oc3ccc(-c4cn(-c5ccccc5)c5nc[nH]c(=O)c45)cc3-c3nc4c(-c5ccc(OC(F)(F)F)cc5)cn(-c5ccccc5)c4c(=O)[nH]3)COC12.
What is the InChIKey of 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LEWZSWASNCGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F3N6O7/c1-56-33-21-57-39-34(22-58-38(33)39)59-32-17-14-25(30-19-53(27-10-6-3-7-11-27)41-35(30)42(54)49-23-48-41)18-29(32)40-50-36-31(24-12-15-28(16-13-24)60-44(45,46)47)20-52(37(36)43(55)51-40)26-8-4-2-5-9-26/h2-20,23,33-34,38-39H,21-22H2,1H3,(H,48,49,54)(H,50,51,55).
What are the key properties of 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 814.78 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155247439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).