3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one

C24H21F2N5O2 — CID 137029631

IUPAC3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one
SMILESCN1CCC(C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)C1=O
InChIInChI=1S/C24H21F2N5O2/c1-24(10-11-31(2)23(24)33)13-6-8-14(9-7-13)28-21-19-17(12-27-22(19)32)29-20(30-21)18-15(25)4-3-5-16(18)26/h3-9,12,27,32H,10-11H2,1-2H3,(H,28,29,30)
InChIKeySCTZVQXDSWBOLC-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.47
Rot. Bonds4

About 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one

3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one (PubChem CID 137029631) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one
PubChem CID137029631
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one
SMILESCN1CCC(C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)C1=O
InChIInChI=1S/C24H21F2N5O2/c1-24(10-11-31(2)23(24)33)13-6-8-14(9-7-13)28-21-19-17(12-27-22(19)32)29-20(30-21)18-15(25)4-3-5-16(18)26/h3-9,12,27,32H,10-11H2,1-2H3,(H,28,29,30)
InChIKeySCTZVQXDSWBOLC-UHFFFAOYSA-N
XLogP4.47
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one with MolForge

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Related Compounds

US10780092, Example 24-B
CID 132144518
US10780092, Example 125-B
CID 132144520
US10780092, Example 29-B
CID 132156010
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CID 117091978
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
CID 90775557
3-[6-[2-Fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide
CID 91174888
[2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 91211201
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
CID 91245866
N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
CID 91541281
[3-(dimethylamino)pyrrolidin-1-yl]-[2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]methanone
CID 91542457
(5R)-4-amino-5-(3-fluoro-4-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132144527
(5R)-4-amino-5-(3-fluoro-4-hydroxyphenyl)-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132144611

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one?
The IUPAC name of 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one (CID 137029631) is 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one is CN1CCC(C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)C1=O.
What is the InChIKey of 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one?
The InChIKey is SCTZVQXDSWBOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-24(10-11-31(2)23(24)33)13-6-8-14(9-7-13)28-21-19-17(12-27-22(19)32)29-20(30-21)18-15(25)4-3-5-16(18)26/h3-9,12,27,32H,10-11H2,1-2H3,(H,28,29,30).
What are the key properties of 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one?
3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one has a molecular weight of 449.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 137029631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).