2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone

C24H21ClFN5O3 — CID 137047606

About 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone

2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 137047606) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone
• PubChem CID: 137047606
• Molecular Formula: C24H21ClFN5O3
• Molecular Weight: 481.92 g/mol
• Exact Mass: 481.13
• IUPAC Name: 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone
• SMILES: O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cc1)N1CCC1CO
• InChI: InChI=1S/C24H21ClFN5O3/c25-16-2-1-3-17(26)20(16)22-29-18-11-27-24(34)21(18)23(30-22)28-14-6-4-13(5-7-14)10-19(33)31-9-8-15(31)12-32/h1-7,11,15,27,32,34H,8-10,12H2,(H,28,29,30)
• InChIKey: YKZTWBXGRKKNPQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.92
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone (CID 137047606) is 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cc1)N1CCC1CO.

What is the InChIKey of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone?

The InChIKey is YKZTWBXGRKKNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c25-16-2-1-3-17(26)20(16)22-29-18-11-27-24(34)21(18)23(30-22)28-14-6-4-13(5-7-14)10-19(33)31-9-8-15(31)12-32/h1-7,11,15,27,32,34H,8-10,12H2,(H,28,29,30).

What are the key properties of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone?

2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 481.92 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 137047606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).