2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C26H25F2N5O2 — CID 118347893

IUPAC2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)(C(=O)N1CCCC1)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H25F2N5O2/c1-26(2,25(35)33-12-3-4-13-33)15-8-10-16(11-9-15)30-23-21-19(14-29-24(21)34)31-22(32-23)20-17(27)6-5-7-18(20)28/h5-11H,3-4,12-14H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyQNZJHHQBWSXQAF-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.31
Rot. Bonds5

About 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347893) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347893
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)(C(=O)N1CCCC1)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H25F2N5O2/c1-26(2,25(35)33-12-3-4-13-33)15-8-10-16(11-9-15)30-23-21-19(14-29-24(21)34)31-22(32-23)20-17(27)6-5-7-18(20)28/h5-11H,3-4,12-14H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyQNZJHHQBWSXQAF-UHFFFAOYSA-N
XLogP4.31
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.31
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
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
2-(2,6-Difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341392
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
CID 122507161
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
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-4-propyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56672195
[2-[(3-Fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56675580
3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 57404049
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347893) is 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CC(C)(C(=O)N1CCCC1)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is QNZJHHQBWSXQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-26(2,25(35)33-12-3-4-13-33)15-8-10-16(11-9-15)30-23-21-19(14-29-24(21)34)31-22(32-23)20-17(27)6-5-7-18(20)28/h5-11H,3-4,12-14H2,1-2H3,(H,29,34)(H,30,31,32).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 477.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).