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

C24H21F2N5O2 — CID 118382578

IUPAC2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1CC[C@@](C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)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/h3-9H,10-12H2,1-2H3,(H,27,32)(H,28,29,30)/t24-/m0/s1
InChIKeyXFXIYTUJJWSAPU-DEOSSOPVSA-N
MW449.46 g/mol
LogP3.53
Rot. Bonds4

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

2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118382578) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118382578
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1CC[C@@](C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)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/h3-9H,10-12H2,1-2H3,(H,27,32)(H,28,29,30)/t24-/m0/s1
InChIKeyXFXIYTUJJWSAPU-DEOSSOPVSA-N
XLogP3.53
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118382578) is 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CN1CC[C@@](C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C1=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XFXIYTUJJWSAPU-DEOSSOPVSA-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/h3-9H,10-12H2,1-2H3,(H,27,32)(H,28,29,30)/t24-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 449.46 g/mol, XLogP of 3.53, 4 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-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118382578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).