7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

C132H116F5N17O17 — CID 159462018

IUPAC7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.CC(C)(CO)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.COC1COC2C(Oc3ccc(-c4cn(-c5ccccc5)c5nc[nH]c(=O)c45)cc3)COC12.COCCOc1ccc(-c2cn(-c3ccccc3)c3cc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c(-c3ccc(OC(F)(F)F)cc3)cn(-c3ccccc3)c12.O=c1[nH]cnc2c(-c3ccc(OC(F)F)cc3)cn(-c3ccccc3)c12
InChIInChI=1S/C25H23N3O5.C24H25N3O2.C23H23N3O3.C22H20N2O3.C19H12F3N3O2.C19H13F2N3O2/c1-30-19-12-31-23-20(13-32-22(19)23)33-17-9-7-15(8-10-17)18-11-28(16-5-3-2-4-6-16)24-21(18)25(29)27-14-26-24;1-24(2,3)13-14-29-19-11-9-17(10-12-19)20-15-27(18-7-5-4-6-8-18)22-21(20)23(28)26-16-25-22;1-23(2,13-27)14-29-18-10-8-16(9-11-18)19-12-26(17-6-4-3-5-7-17)21-20(19)22(28)25-15-24-21;1-26-13-14-27-18-9-7-16(8-10-18)19-15-24(17-5-3-2-4-6-17)20-11-12-23-22(25)21(19)20;20-19(21,22)27-14-8-6-12(7-9-14)15-10-25(13-4-2-1-3-5-13)17-16(15)23-11-24-18(17)26;20-19(21)26-14-8-6-12(7-9-14)15-10-24(13-4-2-1-3-5-13)17-16(15)22-11-23-18(17)25/h2-11,14,19-20,22-23H,12-13H2,1H3,(H,26,27,29);4-12,15-16H,13-14H2,1-3H3,(H,25,26,28);3-12,15,27H,13-14H2,1-2H3,(H,24,25,28);2-12,15H,13-14H2,1H3,(H,23,25);1-11H,(H,23,24,26);1-11,19H,(H,22,23,25)
InChIKeyLUSAPHICRAQDJW-UHFFFAOYSA-N
MW2307.47 g/mol
LogP24.19
Rot. Bonds29

About 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 159462018) has the molecular formula C132H116F5N17O17 and a molecular weight of 2307.47 g/mol. Its IUPAC name is 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID159462018
Molecular FormulaC132H116F5N17O17
Molecular Weight2307.47 g/mol
Exact Mass2305.87
IUPAC Name7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.CC(C)(CO)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.COC1COC2C(Oc3ccc(-c4cn(-c5ccccc5)c5nc[nH]c(=O)c45)cc3)COC12.COCCOc1ccc(-c2cn(-c3ccccc3)c3cc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c(-c3ccc(OC(F)(F)F)cc3)cn(-c3ccccc3)c12.O=c1[nH]cnc2c(-c3ccc(OC(F)F)cc3)cn(-c3ccccc3)c12
InChIInChI=1S/C25H23N3O5.C24H25N3O2.C23H23N3O3.C22H20N2O3.C19H12F3N3O2.C19H13F2N3O2/c1-30-19-12-31-23-20(13-32-22(19)23)33-17-9-7-15(8-10-17)18-11-28(16-5-3-2-4-6-16)24-21(18)25(29)27-14-26-24;1-24(2,3)13-14-29-19-11-9-17(10-12-19)20-15-27(18-7-5-4-6-8-18)22-21(20)23(28)26-16-25-22;1-23(2,13-27)14-29-18-10-8-16(9-11-18)19-12-26(17-6-4-3-5-7-17)21-20(19)22(28)25-15-24-21;1-26-13-14-27-18-9-7-16(8-10-18)19-15-24(17-5-3-2-4-6-17)20-11-12-23-22(25)21(19)20;20-19(21,22)27-14-8-6-12(7-9-14)15-10-25(13-4-2-1-3-5-13)17-16(15)23-11-24-18(17)26;20-19(21)26-14-8-6-12(7-9-14)15-10-24(13-4-2-1-3-5-13)17-16(15)22-11-23-18(17)25/h2-11,14,19-20,22-23H,12-13H2,1H3,(H,26,27,29);4-12,15-16H,13-14H2,1-3H3,(H,25,26,28);3-12,15,27H,13-14H2,1-2H3,(H,24,25,28);2-12,15H,13-14H2,1H3,(H,23,25);1-11H,(H,23,24,26);1-11,19H,(H,22,23,25)
InChIKeyLUSAPHICRAQDJW-UHFFFAOYSA-N
XLogP24.19
TPSA403.72 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.47
LogP ≤ 524.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;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 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 159462018) is 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is CC(C)(C)CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.CC(C)(CO)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.COC1COC2C(Oc3ccc(-c4cn(-c5ccccc5)c5nc[nH]c(=O)c45)cc3)COC12.COCCOc1ccc(-c2cn(-c3ccccc3)c3cc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c(-c3ccc(OC(F)(F)F)cc3)cn(-c3ccccc3)c12.O=c1[nH]cnc2c(-c3ccc(OC(F)F)cc3)cn(-c3ccccc3)c12.
What is the InChIKey of 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LUSAPHICRAQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5.C24H25N3O2.C23H23N3O3.C22H20N2O3.C19H12F3N3O2.C19H13F2N3O2/c1-30-19-12-31-23-20(13-32-22(19)23)33-17-9-7-15(8-10-17)18-11-28(16-5-3-2-4-6-16)24-21(18)25(29)27-14-26-24;1-24(2,3)13-14-29-19-11-9-17(10-12-19)20-15-27(18-7-5-4-6-8-18)22-21(20)23(28)26-16-25-22;1-23(2,13-27)14-29-18-10-8-16(9-11-18)19-12-26(17-6-4-3-5-7-17)21-20(19)22(28)25-15-24-21;1-26-13-14-27-18-9-7-16(8-10-18)19-15-24(17-5-3-2-4-6-17)20-11-12-23-22(25)21(19)20;20-19(21,22)27-14-8-6-12(7-9-14)15-10-25(13-4-2-1-3-5-13)17-16(15)23-11-24-18(17)26;20-19(21)26-14-8-6-12(7-9-14)15-10-24(13-4-2-1-3-5-13)17-16(15)22-11-23-18(17)25/h2-11,14,19-20,22-23H,12-13H2,1H3,(H,26,27,29);4-12,15-16H,13-14H2,1-3H3,(H,25,26,28);3-12,15,27H,13-14H2,1-2H3,(H,24,25,28);2-12,15H,13-14H2,1H3,(H,23,25);1-11H,(H,23,24,26);1-11,19H,(H,22,23,25).
What are the key properties of 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 2307.47 g/mol, XLogP of 24.19, 29 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-(3,3-dimethylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;5-phenyl-7-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 159462018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).