5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one

C116H112N18O20 — CID 158000595

IUPAC5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one
SMILESCN1CCN(CC(O)COc2ccc(-c3cn(-c4ccccc4)c4nc[nH]c(=O)c34)cc2)CC1.O=C1COCCN1CC(O)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c(-c3ccc(OCC(O)CO)cc3)cn(-c3ccccc3)c12.O=c1[nH]cnc2c1c(-c1ccc(OCC(O)CO)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(CO)COC3)cc1)cn2-c1ccccc1
InChIInChI=1S/C26H29N5O3.C25H24N4O5.C23H21N3O4.2C21H19N3O4/c1-29-11-13-30(14-12-29)15-21(32)17-34-22-9-7-19(8-10-22)23-16-31(20-5-3-2-4-6-20)25-24(23)26(33)28-18-27-25;30-19(12-28-10-11-33-15-22(28)31)14-34-20-8-6-17(7-9-20)21-13-29(18-4-2-1-3-5-18)24-23(21)25(32)27-16-26-24;27-11-23(12-29-13-23)14-30-18-8-6-16(7-9-18)19-10-26(17-4-2-1-3-5-17)21-20(19)22(28)25-15-24-21;25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)22-13-23-21(20)27;25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h2-10,16,18,21,32H,11-15,17H2,1H3,(H,27,28,33);1-9,13,16,19,30H,10-12,14-15H2,(H,26,27,32);1-10,15,27H,11-14H2,(H,24,25,28);2*1-10,13,16,25-26H,11-12H2,(H,22,23,27)
InChIKeyFDRKHSCULKEHFA-UHFFFAOYSA-N
MW2078.28 g/mol
LogP11.34
Rot. Bonds32

About 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one

5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one (PubChem CID 158000595) has the molecular formula C116H112N18O20 and a molecular weight of 2078.28 g/mol. Its IUPAC name is 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one.

Molecular Properties

Compound Name5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one
PubChem CID158000595
Molecular FormulaC116H112N18O20
Molecular Weight2078.28 g/mol
Exact Mass2076.83
IUPAC Name5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one
SMILESCN1CCN(CC(O)COc2ccc(-c3cn(-c4ccccc4)c4nc[nH]c(=O)c34)cc2)CC1.O=C1COCCN1CC(O)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c(-c3ccc(OCC(O)CO)cc3)cn(-c3ccccc3)c12.O=c1[nH]cnc2c1c(-c1ccc(OCC(O)CO)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(CO)COC3)cc1)cn2-c1ccccc1
InChIInChI=1S/C26H29N5O3.C25H24N4O5.C23H21N3O4.2C21H19N3O4/c1-29-11-13-30(14-12-29)15-21(32)17-34-22-9-7-19(8-10-22)23-16-31(20-5-3-2-4-6-20)25-24(23)26(33)28-18-27-25;30-19(12-28-10-11-33-15-22(28)31)14-34-20-8-6-17(7-9-20)21-13-29(18-4-2-1-3-5-18)24-23(21)25(32)27-16-26-24;27-11-23(12-29-13-23)14-30-18-8-6-16(7-9-18)19-10-26(17-4-2-1-3-5-17)21-20(19)22(28)25-15-24-21;25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)22-13-23-21(20)27;25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h2-10,16,18,21,32H,11-15,17H2,1H3,(H,27,28,33);1-9,13,16,19,30H,10-12,14-15H2,(H,26,27,32);1-10,15,27H,11-14H2,(H,24,25,28);2*1-10,13,16,25-26H,11-12H2,(H,22,23,27)
InChIKeyFDRKHSCULKEHFA-UHFFFAOYSA-N
XLogP11.34
TPSA486.41 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002078.28
LogP ≤ 511.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one?
The IUPAC name of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one (CID 158000595) is 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one.
What is the SMILES notation for 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one?
The canonical SMILES for 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one is CN1CCN(CC(O)COc2ccc(-c3cn(-c4ccccc4)c4nc[nH]c(=O)c34)cc2)CC1.O=C1COCCN1CC(O)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c(-c3ccc(OCC(O)CO)cc3)cn(-c3ccccc3)c12.O=c1[nH]cnc2c1c(-c1ccc(OCC(O)CO)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(CO)COC3)cc1)cn2-c1ccccc1.
What is the InChIKey of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one?
The InChIKey is FDRKHSCULKEHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C25H24N4O5.C23H21N3O4.2C21H19N3O4/c1-29-11-13-30(14-12-29)15-21(32)17-34-22-9-7-19(8-10-22)23-16-31(20-5-3-2-4-6-20)25-24(23)26(33)28-18-27-25;30-19(12-28-10-11-33-15-22(28)31)14-34-20-8-6-17(7-9-20)21-13-29(18-4-2-1-3-5-18)24-23(21)25(32)27-16-26-24;27-11-23(12-29-13-23)14-30-18-8-6-16(7-9-18)19-10-26(17-4-2-1-3-5-17)21-20(19)22(28)25-15-24-21;25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)22-13-23-21(20)27;25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h2-10,16,18,21,32H,11-15,17H2,1H3,(H,27,28,33);1-9,13,16,19,30H,10-12,14-15H2,(H,26,27,32);1-10,15,27H,11-14H2,(H,24,25,28);2*1-10,13,16,25-26H,11-12H2,(H,22,23,27).
What are the key properties of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one?
5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one has a molecular weight of 2078.28 g/mol, XLogP of 11.34, 32 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(2,3-dihydroxypropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-[2-hydroxy-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propyl]morpholin-3-one is sourced from PubChem (CID 158000595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).