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

C28H27F2N5O3 — CID 118341335

IUPAC2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC[C@@]1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCN(C2CCOCC2)C1=O
InChIInChI=1S/C28H27F2N5O3/c1-28(11-12-35(27(28)37)18-9-13-38-14-10-18)16-5-7-17(8-6-16)32-25-23-21(15-31-26(23)36)33-24(34-25)22-19(29)3-2-4-20(22)30/h2-8,18H,9-15H2,1H3,(H,31,36)(H,32,33,34)/t28-/m0/s1
InChIKeyRZRATLBSSLSBTJ-NDEPHWFRSA-N
MW519.55 g/mol
LogP4.08
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341335) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341335
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC[C@@]1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCN(C2CCOCC2)C1=O
InChIInChI=1S/C28H27F2N5O3/c1-28(11-12-35(27(28)37)18-9-13-38-14-10-18)16-5-7-17(8-6-16)32-25-23-21(15-31-26(23)36)33-24(34-25)22-19(29)3-2-4-20(22)30/h2-8,18H,9-15H2,1H3,(H,31,36)(H,32,33,34)/t28-/m0/s1
InChIKeyRZRATLBSSLSBTJ-NDEPHWFRSA-N
XLogP4.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-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)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341335) is 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-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)-3-methyl-1-(oxan-4-yl)-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)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is C[C@@]1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCN(C2CCOCC2)C1=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is RZRATLBSSLSBTJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-28(11-12-35(27(28)37)18-9-13-38-14-10-18)16-5-7-17(8-6-16)32-25-23-21(15-31-26(23)36)33-24(34-25)22-19(29)3-2-4-20(22)30/h2-8,18H,9-15H2,1H3,(H,31,36)(H,32,33,34)/t28-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 519.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).