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

C24H22F2N6O2 — CID 118341390

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

N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 118341390) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 118341390
• Molecular Formula: C24H22F2N6O2
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.18
• IUPAC Name: N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)NCC1CNC1
• InChI: InChI=1S/C24H22F2N6O2/c25-16-2-1-3-17(26)20(16)22-31-18-12-29-24(34)21(18)23(32-22)30-15-6-4-13(5-7-15)8-19(33)28-11-14-9-27-10-14/h1-7,14,27H,8-12H2,(H,28,33)(H,29,34)(H,30,31,32)
• InChIKey: SEPDDMQUTVVXQY-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 118341390) is N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)NCC1CNC1.

What is the InChIKey of N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is SEPDDMQUTVVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c25-16-2-1-3-17(26)20(16)22-31-18-12-29-24(34)21(18)23(32-22)30-15-6-4-13(5-7-15)8-19(33)28-11-14-9-27-10-14/h1-7,14,27H,8-12H2,(H,28,33)(H,29,34)(H,30,31,32).

What are the key properties of N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?

N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 464.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-ylmethyl)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 118341390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).