2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol

C28H26F2N6O — CID 139432680

About 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol

2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol (PubChem CID 139432680) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol
• PubChem CID: 139432680
• Molecular Formula: C28H26F2N6O
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccc(NCCO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H26F2N6O/c1-27(2)18-8-9-28(27,26-17(18)12-21(35-36-26)25-19(29)4-3-5-20(25)30)23-15-31-14-22(34-23)16-6-7-24(33-13-16)32-10-11-37/h3-7,12-15,18,37H,8-11H2,1-2H3,(H,32,33)/t18-,28-/m0/s1
• InChIKey: PGDUSRADYGGIIA-JMQGSBJISA-N
• XLogP: 4.88
• TPSA: 96.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol?

The IUPAC name of 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol (CID 139432680) is 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol.

What is the SMILES notation for 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol?

The canonical SMILES for 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol is CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccc(NCCO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol?

The InChIKey is PGDUSRADYGGIIA-JMQGSBJISA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-27(2)18-8-9-28(27,26-17(18)12-21(35-36-26)25-19(29)4-3-5-20(25)30)23-15-31-14-22(34-23)16-6-7-24(33-13-16)32-10-11-37/h3-7,12-15,18,37H,8-11H2,1-2H3,(H,32,33)/t18-,28-/m0/s1.

What are the key properties of 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol?

2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 500.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 139432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).