2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one

C26H23F3N6O — CID 126696599

About 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one

2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one (PubChem CID 126696599) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one.

Molecular Properties

• Compound Name: 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one
• PubChem CID: 126696599
• Molecular Formula: C26H23F3N6O
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one
• SMILES: Cn1cc(-c2ccc(N3C(=O)N(Cc4cc(F)ccc4F)C4C3C4(C)C)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C26H23F3N6O/c1-26(2)21-22(26)35(25(36)34(21)10-13-8-14(27)4-7-18(13)28)15-5-6-16(19(29)9-15)17-11-33(3)24-20(17)23(30)31-12-32-24/h4-9,11-12,21-22H,10H2,1-3H3,(H2,30,31,32)
• InChIKey: QABFLEIBANHWRW-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one?

The IUPAC name of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one (CID 126696599) is 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one.

What is the SMILES notation for 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one?

The canonical SMILES for 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one is Cn1cc(-c2ccc(N3C(=O)N(Cc4cc(F)ccc4F)C4C3C4(C)C)cc2F)c2c(N)ncnc21.

What is the InChIKey of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one?

The InChIKey is QABFLEIBANHWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-26(2)21-22(26)35(25(36)34(21)10-13-8-14(27)4-7-18(13)28)15-5-6-16(19(29)9-15)17-11-33(3)24-20(17)23(30)31-12-32-24/h4-9,11-12,21-22H,10H2,1-3H3,(H2,30,31,32).

What are the key properties of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one?

2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one has a molecular weight of 492.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-difluorophenyl)methyl]-6,6-dimethyl-2,4-diazabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 126696599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).