4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C26H23F2N5O2 — CID 118341381

IUPAC4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc([C@@H]4CCN(C5CCC5)C4=O)cc3)c21
InChIInChI=1S/C26H23F2N5O2/c27-18-5-2-6-19(28)21(18)23-31-20-13-29-25(34)22(20)24(32-23)30-15-9-7-14(8-10-15)17-11-12-33(26(17)35)16-3-1-4-16/h2,5-10,16-17H,1,3-4,11-13H2,(H,29,34)(H,30,31,32)/t17-/m0/s1
InChIKeyMQPPZRKGRVHVHK-KRWDZBQOSA-N
MW475.50 g/mol
LogP4.28
Rot. Bonds5

About 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341381) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341381
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC Name4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc([C@@H]4CCN(C5CCC5)C4=O)cc3)c21
InChIInChI=1S/C26H23F2N5O2/c27-18-5-2-6-19(28)21(18)23-31-20-13-29-25(34)22(20)24(32-23)30-15-9-7-14(8-10-15)17-11-12-33(26(17)35)16-3-1-4-16/h2,5-10,16-17H,1,3-4,11-13H2,(H,29,34)(H,30,31,32)/t17-/m0/s1
InChIKeyMQPPZRKGRVHVHK-KRWDZBQOSA-N
XLogP4.28
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
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
Tyk2-IN-12
CID 138739713
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
N-(((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,4-difluorobenzamide
CID 45484984
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
[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 146430196

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341381) is 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc([C@@H]4CCN(C5CCC5)C4=O)cc3)c21.
What is the InChIKey of 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MQPPZRKGRVHVHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c27-18-5-2-6-19(28)21(18)23-31-20-13-29-25(34)22(20)24(32-23)30-15-9-7-14(8-10-15)17-11-12-33(26(17)35)16-3-1-4-16/h2,5-10,16-17H,1,3-4,11-13H2,(H,29,34)(H,30,31,32)/t17-/m0/s1.
What are the key properties of 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 475.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-1-cyclobutyl-2-oxopyrrolidin-3-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).