methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate

C19H14F2N6O3 — CID 118341358

IUPACmethyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C19H14F2N6O3/c1-30-14(28)5-13-22-6-9(7-23-13)25-18-16-12(8-24-19(16)29)26-17(27-18)15-10(20)3-2-4-11(15)21/h2-4,6-7H,5,8H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyURHKZDWVOJCQGG-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.91
Rot. Bonds5

About methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate

methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate (PubChem CID 118341358) has the molecular formula C19H14F2N6O3 and a molecular weight of 412.36 g/mol. Its IUPAC name is methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
PubChem CID118341358
Molecular FormulaC19H14F2N6O3
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C19H14F2N6O3/c1-30-14(28)5-13-22-6-9(7-23-13)25-18-16-12(8-24-19(16)29)26-17(27-18)15-10(20)3-2-4-11(15)21/h2-4,6-7H,5,8H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyURHKZDWVOJCQGG-UHFFFAOYSA-N
XLogP1.91
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate (CID 118341358) is methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate is COC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
The InChIKey is URHKZDWVOJCQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O3/c1-30-14(28)5-13-22-6-9(7-23-13)25-18-16-12(8-24-19(16)29)26-17(27-18)15-10(20)3-2-4-11(15)21/h2-4,6-7H,5,8H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate has a molecular weight of 412.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate is sourced from PubChem (CID 118341358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).