5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C21H18N4O3S — CID 138556020

IUPAC5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1ccc(N3CCCS3(=O)=O)cc1)cn2-c1ccccc1
InChIInChI=1S/C21H18N4O3S/c26-21-19-18(13-24(20(19)22-14-23-21)16-5-2-1-3-6-16)15-7-9-17(10-8-15)25-11-4-12-29(25,27)28/h1-3,5-10,13-14H,4,11-12H2,(H,22,23,26)
InChIKeyXJZUNRXMKQJCRB-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.92
Rot. Bonds3

About 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138556020) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138556020
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1ccc(N3CCCS3(=O)=O)cc1)cn2-c1ccccc1
InChIInChI=1S/C21H18N4O3S/c26-21-19-18(13-24(20(19)22-14-23-21)16-5-2-1-3-6-16)15-7-9-17(10-8-15)25-11-4-12-29(25,27)28/h1-3,5-10,13-14H,4,11-12H2,(H,22,23,26)
InChIKeyXJZUNRXMKQJCRB-UHFFFAOYSA-N
XLogP2.92
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135419385
5-(3-methylphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 158755059
5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671191
5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 155247476
N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 135949441
5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671088
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile
CID 146670171
7-(4-fluorophenyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671456
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[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 160826424
tert-butyl N-[2-oxo-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propyl]carbamate
CID 157238322
dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite
CID 138555911
3-hydroxy-5-(4-hydroxyphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 166138087

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138556020) is 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(-c1ccc(N3CCCS3(=O)=O)cc1)cn2-c1ccccc1.
What is the InChIKey of 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XJZUNRXMKQJCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-21-19-18(13-24(20(19)22-14-23-21)16-5-2-1-3-6-16)15-7-9-17(10-8-15)25-11-4-12-29(25,27)28/h1-3,5-10,13-14H,4,11-12H2,(H,22,23,26).
What are the key properties of 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 406.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138556020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).