3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one

C37H38F2N6O5 — CID 137032742

IUPAC3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(CCN6CCOCC6)C5=O)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C37H38F2N6O5/c1-48-26-11-8-24(31(20-26)49-2)21-45-22-30-33(37(45)47)35(42-34(41-30)32-28(38)4-3-5-29(32)39)40-25-9-6-23(7-10-25)27-12-13-44(36(27)46)15-14-43-16-18-50-19-17-43/h3-11,20,22,27,47H,12-19,21H2,1-2H3,(H,40,41,42)
InChIKeyQAOOQDIWNZUEDY-UHFFFAOYSA-N
MW684.74 g/mol
LogP5.54
Rot. Bonds11

About 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one

3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one (PubChem CID 137032742) has the molecular formula C37H38F2N6O5 and a molecular weight of 684.74 g/mol. Its IUPAC name is 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one
PubChem CID137032742
Molecular FormulaC37H38F2N6O5
Molecular Weight684.74 g/mol
Exact Mass684.29
IUPAC Name3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(CCN6CCOCC6)C5=O)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C37H38F2N6O5/c1-48-26-11-8-24(31(20-26)49-2)21-45-22-30-33(37(45)47)35(42-34(41-30)32-28(38)4-3-5-29(32)39)40-25-9-6-23(7-10-25)27-12-13-44(36(27)46)15-14-43-16-18-50-19-17-43/h3-11,20,22,27,47H,12-19,21H2,1-2H3,(H,40,41,42)
InChIKeyQAOOQDIWNZUEDY-UHFFFAOYSA-N
XLogP5.54
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-(1-(4-(2-fluoro-3-methoxyphenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)hexahydroindolizin-3(2H)-one
CID 135338418
4-(4-(1-(2-(Dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)-7-(2,4-dimethoxybenzyl)-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 67264974
4-(8-((2,4-dimethoxybenzyl)amino)-3-((6S,8aS)-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727872
4-(8-((2,4-dimethoxybenzyl)amino)-3-((3S,6S)-6-(hydroxymethyl)piperidin-3-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727873
4-(8-((2,4-dimethoxybenzyl)amino)-3-((6R,8aR)-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727874
4-(8-((2,4-dimethoxybenzyl)amino)-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-(2-methoxyethoxy)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727902
(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid
CID 90283488
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90283707
((2S,5S)-5-(8-((2,4-dimethoxybenzyl)amino)-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidin-2-yl)methyl acetate
CID 90283865
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(3-oxo-1,5-dihydro-[1,3]oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90303799
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90304323
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 90311562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one (CID 137032742) is 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(CCN6CCOCC6)C5=O)cc4)c3c2O)c(OC)c1.
What is the InChIKey of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one?
The InChIKey is QAOOQDIWNZUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N6O5/c1-48-26-11-8-24(31(20-26)49-2)21-45-22-30-33(37(45)47)35(42-34(41-30)32-28(38)4-3-5-29(32)39)40-25-9-6-23(7-10-25)27-12-13-44(36(27)46)15-14-43-16-18-50-19-17-43/h3-11,20,22,27,47H,12-19,21H2,1-2H3,(H,40,41,42).
What are the key properties of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one?
3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one has a molecular weight of 684.74 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidin-2-one is sourced from PubChem (CID 137032742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).