(2S)-1-[[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]amino]propan-2-ol

C28H27F2N7O — CID 142341356

About (2S)-1-[[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]amino]propan-2-ol

(2S)-1-[[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]amino]propan-2-ol (PubChem CID 142341356) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S)-1-[[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]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[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]amino]propan-2-ol
• PubChem CID: 142341356
• Molecular Formula: C28H27F2N7O
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: (2S)-1-[[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]amino]propan-2-ol
• SMILES: C[C@H](O)CNc1ncc(-c2nccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1
• InChI: InChI=1S/C28H27F2N7O/c1-15(38)12-32-26-33-13-16(14-34-26)25-31-10-8-22(35-25)28-9-7-18(27(28,2)3)17-11-21(36-37-24(17)28)23-19(29)5-4-6-20(23)30/h4-6,8,10-11,13-15,18,38H,7,9,12H2,1-3H3,(H,32,33,34)/t15-,18-,28+/m0/s1
• InChIKey: LQZYFFSANPPKMJ-VAPRHRDRSA-N
• XLogP: 4.66
• TPSA: 109.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[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]amino]propan-2-ol?

The IUPAC name of (2S)-1-[[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]amino]propan-2-ol (CID 142341356) is (2S)-1-[[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]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[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]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[[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]amino]propan-2-ol is C[C@H](O)CNc1ncc(-c2nccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1.

What is the InChIKey of (2S)-1-[[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]amino]propan-2-ol?

The InChIKey is LQZYFFSANPPKMJ-VAPRHRDRSA-N. The full InChI is InChI=1S/C28H27F2N7O/c1-15(38)12-32-26-33-13-16(14-34-26)25-31-10-8-22(35-25)28-9-7-18(27(28,2)3)17-11-21(36-37-24(17)28)23-19(29)5-4-6-20(23)30/h4-6,8,10-11,13-15,18,38H,7,9,12H2,1-3H3,(H,32,33,34)/t15-,18-,28+/m0/s1.

What are the key properties of (2S)-1-[[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]amino]propan-2-ol?

(2S)-1-[[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]amino]propan-2-ol has a molecular weight of 515.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[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]amino]propan-2-ol is sourced from PubChem (CID 142341356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).