1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one

C31H33F2N5O3 — CID 137035445

About 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one

1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one (PubChem CID 137035445) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one
• PubChem CID: 137035445
• Molecular Formula: C31H33F2N5O3
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one
• SMILES: CC1CCC(C(=O)C(C)C)N(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)CC1
• InChI: InChI=1S/C31H33F2N5O3/c1-17(2)28(40)24-12-7-18(3)13-14-38(24)25(39)15-19-8-10-20(11-9-19)35-30-27-23(16-34-31(27)41)36-29(37-30)26-21(32)5-4-6-22(26)33/h4-6,8-11,16-18,24,34,41H,7,12-15H2,1-3H3,(H,35,36,37)
• InChIKey: YMEZWCGNJHBLKN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one (CID 137035445) is 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one is CC1CCC(C(=O)C(C)C)N(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)CC1.

What is the InChIKey of 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one?

The InChIKey is YMEZWCGNJHBLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c1-17(2)28(40)24-12-7-18(3)13-14-38(24)25(39)15-19-8-10-20(11-9-19)35-30-27-23(16-34-31(27)41)36-29(37-30)26-21(32)5-4-6-22(26)33/h4-6,8-11,16-18,24,34,41H,7,12-15H2,1-3H3,(H,35,36,37).

What are the key properties of 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one?

1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one has a molecular weight of 561.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 137035445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).