N-[4-[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]pyrimidin-2-yl]methanesulfonamide

C26H23F2N7O2S — CID 139432081

About N-[4-[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]pyrimidin-2-yl]methanesulfonamide

N-[4-[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]pyrimidin-2-yl]methanesulfonamide (PubChem CID 139432081) has the molecular formula C26H23F2N7O2S and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[4-[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]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[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]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 139432081
• Molecular Formula: C26H23F2N7O2S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-[4-[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]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccnc(NS(C)(=O)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C26H23F2N7O2S/c1-25(2)15-7-9-26(25,23-14(15)11-19(33-34-23)22-16(27)5-4-6-17(22)28)21-13-29-12-20(31-21)18-8-10-30-24(32-18)35-38(3,36)37/h4-6,8,10-13,15H,7,9H2,1-3H3,(H,30,32,35)/t15-,26-/m0/s1
• InChIKey: DGOHDSFSIBWVHO-HAWMADMCSA-N
• XLogP: 4.24
• TPSA: 123.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[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]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[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]pyrimidin-2-yl]methanesulfonamide (CID 139432081) is N-[4-[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]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[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]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[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]pyrimidin-2-yl]methanesulfonamide is CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccnc(NS(C)(=O)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of N-[4-[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]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is DGOHDSFSIBWVHO-HAWMADMCSA-N. The full InChI is InChI=1S/C26H23F2N7O2S/c1-25(2)15-7-9-26(25,23-14(15)11-19(33-34-23)22-16(27)5-4-6-17(22)28)21-13-29-12-20(31-21)18-8-10-30-24(32-18)35-38(3,36)37/h4-6,8,10-13,15H,7,9H2,1-3H3,(H,30,32,35)/t15-,26-/m0/s1.

What are the key properties of N-[4-[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]pyrimidin-2-yl]methanesulfonamide?

N-[4-[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]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[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]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 139432081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).