methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate

C19H14F2N6O3 — CID 137031365

IUPACmethyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)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/h2-4,6-8,24,29H,5H2,1H3,(H,25,26,27)
InChIKeyAJAZYYDMZVEOCH-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate

methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate (PubChem CID 137031365) 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-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
PubChem CID137031365
Molecular FormulaC19H14F2N6O3
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)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/h2-4,6-8,24,29H,5H2,1H3,(H,25,26,27)
InChIKeyAJAZYYDMZVEOCH-UHFFFAOYSA-N
XLogP2.86
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate 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 methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate (CID 137031365) is methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[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-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate is COC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1.
What is the InChIKey of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
The InChIKey is AJAZYYDMZVEOCH-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/h2-4,6-8,24,29H,5H2,1H3,(H,25,26,27).
What are the key properties of methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate?
methyl 2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate has a molecular weight of 412.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 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-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate is sourced from PubChem (CID 137031365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).