2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C23H18F2N4O2 — CID 140689207

IUPAC2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc([C@H]4CCNC4=O)cc3)c21
InChIInChI=1S/C23H18F2N4O2/c24-15-2-1-3-16(25)19(15)21-28-17(20-18(29-21)11-27-23(20)31)10-12-4-6-13(7-5-12)14-8-9-26-22(14)30/h1-7,14H,8-11H2,(H,26,30)(H,27,31)/t14-/m1/s1
InChIKeyOJRBMYCAFCJLCN-CQSZACIVSA-N
MW420.42 g/mol
LogP2.86
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 140689207) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID140689207
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc([C@H]4CCNC4=O)cc3)c21
InChIInChI=1S/C23H18F2N4O2/c24-15-2-1-3-16(25)19(15)21-28-17(20-18(29-21)11-27-23(20)31)10-12-4-6-13(7-5-12)14-8-9-26-22(14)30/h1-7,14H,8-11H2,(H,26,30)(H,27,31)/t14-/m1/s1
InChIKeyOJRBMYCAFCJLCN-CQSZACIVSA-N
XLogP2.86
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341344
2-(2,6-Difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341392
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 57431806
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
CID 91864575
2-(2,6-Difluorophenyl)-4-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341351
2-(2,6-Difluorophenyl)-4-[4-(2-oxopiperidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341357
2-(2,6-Difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341437
2-(4,4-difluorocyclohexyl)-N-((S)-3-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)acetamide
CID 46888566
2-(4,4-difluorocyclohexyl)-N-((S)-3-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-(3-fluorophenyl)propyl)acetamide
CID 46888583
3-ethyl-N,N-dimethyl-7-[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 71579478
3-ethyl-7-[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 71580949

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 140689207) is 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc([C@H]4CCNC4=O)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is OJRBMYCAFCJLCN-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c24-15-2-1-3-16(25)19(15)21-28-17(20-18(29-21)11-27-23(20)31)10-12-4-6-13(7-5-12)14-8-9-26-22(14)30/h1-7,14H,8-11H2,(H,26,30)(H,27,31)/t14-/m1/s1.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 420.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[4-[(3R)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 140689207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).