2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide

C19H17F2N7O2 — CID 118347958

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C19H17F2N7O2/c1-2-22-14(29)9-28-8-10(6-24-28)25-18-16-13(7-23-19(16)30)26-17(27-18)15-11(20)4-3-5-12(15)21/h3-6,8H,2,7,9H2,1H3,(H,22,29)(H,23,30)(H,25,26,27)
InChIKeyWUWSMBZVRZMSGI-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.74
Rot. Bonds6

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide (PubChem CID 118347958) has the molecular formula C19H17F2N7O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide
PubChem CID118347958
Molecular FormulaC19H17F2N7O2
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C19H17F2N7O2/c1-2-22-14(29)9-28-8-10(6-24-28)25-18-16-13(7-23-19(16)30)26-17(27-18)15-11(20)4-3-5-12(15)21/h3-6,8H,2,7,9H2,1H3,(H,22,29)(H,23,30)(H,25,26,27)
InChIKeyWUWSMBZVRZMSGI-UHFFFAOYSA-N
XLogP1.74
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide (CID 118347958) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide is CCNC(=O)Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide?
The InChIKey is WUWSMBZVRZMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O2/c1-2-22-14(29)9-28-8-10(6-24-28)25-18-16-13(7-23-19(16)30)26-17(27-18)15-11(20)4-3-5-12(15)21/h3-6,8H,2,7,9H2,1H3,(H,22,29)(H,23,30)(H,25,26,27).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide has a molecular weight of 413.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 118347958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).