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

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 Name: 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
• Molecular Formula: C₂₀H₁₇F₂N₇O₂
• Molecular Weight: 425.40 g/mol
• Exact Mass: 425.14
• IUPAC Name: 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]-N-ethylacetamide
• SMILES: CCNC(=O)Cc1ncc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
• InChI: 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)
• InChIKey: QKIJQEMHLUXDDP-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 121.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.40
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 118341425 — identifiers, structure, computed properties (public domain)

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