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

C20H15F2N5O3 — CID 118348188

IUPACmethyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H15F2N5O3/c1-30-15(28)7-10-5-6-11(8-23-10)25-19-17-14(9-24-20(17)29)26-18(27-19)16-12(21)3-2-4-13(16)22/h2-6,8H,7,9H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyMJTAXOWBSHBVST-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.52
Rot. Bonds5

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

methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate (PubChem CID 118348188) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 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]-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
PubChem CID118348188
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Namemethyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H15F2N5O3/c1-30-15(28)7-10-5-6-11(8-23-10)25-19-17-14(9-24-20(17)29)26-18(27-19)16-12(21)3-2-4-13(16)22/h2-6,8H,7,9H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyMJTAXOWBSHBVST-UHFFFAOYSA-N
XLogP2.52
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate (CID 118348188) is methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]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]-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate is COC(=O)Cc1ccc(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]-2-pyridinyl]acetate?
The InChIKey is MJTAXOWBSHBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-30-15(28)7-10-5-6-11(8-23-10)25-19-17-14(9-24-20(17)29)26-18(27-19)16-12(21)3-2-4-13(16)22/h2-6,8H,7,9H2,1H3,(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]-2-pyridinyl]acetate?
methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate has a molecular weight of 411.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-pyridinyl]acetate is sourced from PubChem (CID 118348188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).