(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one

C28H21F2N5O3 — CID 122507171

IUPAC(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)[C@](C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)Oc2ccccc21
InChIInChI=1S/C28H21F2N5O3/c1-28(27(37)35(2)20-8-3-4-9-21(20)38-28)15-10-12-16(13-11-15)32-25-23-19(14-31-26(23)36)33-24(34-25)22-17(29)6-5-7-18(22)30/h3-13H,14H2,1-2H3,(H,31,36)(H,32,33,34)/t28-/m0/s1
InChIKeyWWONFIUFKFQGKQ-NDEPHWFRSA-N
MW513.50 g/mol
LogP4.68
Rot. Bonds4

About (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one

(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 122507171) has the molecular formula C28H21F2N5O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID122507171
Molecular FormulaC28H21F2N5O3
Molecular Weight513.50 g/mol
Exact Mass513.16
IUPAC Name(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)[C@](C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)Oc2ccccc21
InChIInChI=1S/C28H21F2N5O3/c1-28(27(37)35(2)20-8-3-4-9-21(20)38-28)15-10-12-16(13-11-15)32-25-23-19(14-31-26(23)36)33-24(34-25)22-17(29)6-5-7-18(22)30/h3-13H,14H2,1-2H3,(H,31,36)(H,32,33,34)/t28-/m0/s1
InChIKeyWWONFIUFKFQGKQ-NDEPHWFRSA-N
XLogP4.68
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 122507171) is (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one is CN1C(=O)[C@](C)(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is WWONFIUFKFQGKQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c1-28(27(37)35(2)20-8-3-4-9-21(20)38-28)15-10-12-16(13-11-15)32-25-23-19(14-31-26(23)36)33-24(34-25)22-17(29)6-5-7-18(22)30/h3-13H,14H2,1-2H3,(H,31,36)(H,32,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 513.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 122507171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).