(2R)-3-[[4-[(1S,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]amino]propane-1,2-diol

C24H25F2N5O2 — CID 135296007

About (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol

(2R)-3-[[4-[(1S,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]amino]propane-1,2-diol (PubChem CID 135296007) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol
• PubChem CID: 135296007
• Molecular Formula: C24H25F2N5O2
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.20
• IUPAC Name: (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1ccnc(NC[C@@H](O)CO)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C24H25F2N5O2/c1-23(2)15-6-8-24(23,19-7-9-27-22(29-19)28-11-13(33)12-32)21-14(15)10-18(30-31-21)20-16(25)4-3-5-17(20)26/h3-5,7,9-10,13,15,32-33H,6,8,11-12H2,1-2H3,(H,27,28,29)/t13-,15+,24+/m1/s1
• InChIKey: WDXQSZOHPGZGBL-NYWJGDLRSA-N
• XLogP: 3.18
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol?

The IUPAC name of (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol (CID 135296007) is (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol.

What is the SMILES notation for (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol?

The canonical SMILES for (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol is CC1(C)[C@H]2CC[C@]1(c1ccnc(NC[C@@H](O)CO)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol?

The InChIKey is WDXQSZOHPGZGBL-NYWJGDLRSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-23(2)15-6-8-24(23,19-7-9-27-22(29-19)28-11-13(33)12-32)21-14(15)10-18(30-31-21)20-16(25)4-3-5-17(20)26/h3-5,7,9-10,13,15,32-33H,6,8,11-12H2,1-2H3,(H,27,28,29)/t13-,15+,24+/m1/s1.

What are the key properties of (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol?

(2R)-3-[[4-[(1S,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]amino]propane-1,2-diol has a molecular weight of 453.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[(1S,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]amino]propane-1,2-diol is sourced from PubChem (CID 135296007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).