2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide

C27H23F2N7O — CID 139432445

About 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide

2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide (PubChem CID 139432445) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
• PubChem CID: 139432445
• Molecular Formula: C27H23F2N7O
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
• SMILES: CC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3cnc(CC(N)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C27H23F2N7O/c1-26(2)16-6-8-27(26,24-15(16)10-19(35-36-24)23-17(28)4-3-5-18(23)29)20-7-9-31-25(34-20)14-12-32-22(33-13-14)11-21(30)37/h3-5,7,9-10,12-13,16H,6,8,11H2,1-2H3,(H2,30,37)/t16-,27+/m0/s1
• InChIKey: FZJONSZHDAGPMI-RKOGDMNLSA-N
• XLogP: 3.90
• TPSA: 120.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide (CID 139432445) is 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide.

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

The canonical SMILES for 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide is CC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3cnc(CC(N)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is FZJONSZHDAGPMI-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H23F2N7O/c1-26(2)16-6-8-27(26,24-15(16)10-19(35-36-24)23-17(28)4-3-5-18(23)29)20-7-9-31-25(34-20)14-12-32-22(33-13-14)11-21(30)37/h3-5,7,9-10,12-13,16H,6,8,11H2,1-2H3,(H2,30,37)/t16-,27+/m0/s1.

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

2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide has a molecular weight of 499.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 139432445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).