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

C20H17F2N7O2 — CID 118341425

IUPAC2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H17F2N7O2/c1-2-23-15(30)6-14-24-7-10(8-25-14)27-19-17-13(9-26-20(17)31)28-18(29-19)16-11(21)4-3-5-12(16)22/h3-5,7-8H,2,6,9H2,1H3,(H,23,30)(H,26,31)(H,27,28,29)
InChIKeyQKIJQEMHLUXDDP-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.88
Rot. Bonds6

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

2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide (PubChem CID 118341425) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide
PubChem CID118341425
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H17F2N7O2/c1-2-23-15(30)6-14-24-7-10(8-25-14)27-19-17-13(9-26-20(17)31)28-18(29-19)16-11(21)4-3-5-12(16)22/h3-5,7-8H,2,6,9H2,1H3,(H,23,30)(H,26,31)(H,27,28,29)
InChIKeyQKIJQEMHLUXDDP-UHFFFAOYSA-N
XLogP1.88
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide (CID 118341425) is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide is CCNC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide?
The InChIKey is QKIJQEMHLUXDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c1-2-23-15(30)6-14-24-7-10(8-25-14)27-19-17-13(9-26-20(17)31)28-18(29-19)16-11(21)4-3-5-12(16)22/h3-5,7-8H,2,6,9H2,1H3,(H,23,30)(H,26,31)(H,27,28,29).
What are the key properties of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide?
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide has a molecular weight of 425.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 118341425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).