(2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol

C32H29F2N9O2 — CID 153426779

About (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol

(2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol (PubChem CID 153426779) has the molecular formula C32H29F2N9O2 and a molecular weight of 609.64 g/mol. Its IUPAC name is (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol
• PubChem CID: 153426779
• Molecular Formula: C32H29F2N9O2
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.24
• IUPAC Name: (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol
• SMILES: CC1(C)[C@H]2CC[C@@]1(c1nccnc1-c1cncc(-c3cnc(NC[C@H](O)CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C32H29F2N9O2/c1-31(2)20-6-7-32(31,28-19(20)10-23(42-43-28)26-21(33)4-3-5-22(26)34)29-27(36-8-9-37-29)25-15-35-14-24(41-25)17-11-38-30(39-12-17)40-13-18(45)16-44/h3-5,8-12,14-15,18,20,44-45H,6-7,13,16H2,1-2H3,(H,38,39,40)/t18-,20-,32-/m0/s1
• InChIKey: OPPLWHAZUOOOPC-CCKSIXTGSA-N
• XLogP: 4.09
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

The IUPAC name of (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol (CID 153426779) is (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

The canonical SMILES for (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol is CC1(C)[C@H]2CC[C@@]1(c1nccnc1-c1cncc(-c3cnc(NC[C@H](O)CO)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

The InChIKey is OPPLWHAZUOOOPC-CCKSIXTGSA-N. The full InChI is InChI=1S/C32H29F2N9O2/c1-31(2)20-6-7-32(31,28-19(20)10-23(42-43-28)26-21(33)4-3-5-22(26)34)29-27(36-8-9-37-29)25-15-35-14-24(41-25)17-11-38-30(39-12-17)40-13-18(45)16-44/h3-5,8-12,14-15,18,20,44-45H,6-7,13,16H2,1-2H3,(H,38,39,40)/t18-,20-,32-/m0/s1.

What are the key properties of (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

(2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol has a molecular weight of 609.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-[6-[3-[(1R,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]pyrazin-2-yl]pyrimidin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 153426779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).