(2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol

C27H32N10O4S — CID 175921759

About (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 175921759) has the molecular formula C27H32N10O4S and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 175921759
• Molecular Formula: C27H32N10O4S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.23
• IUPAC Name: (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: CN1Cc2cc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nn2CS1(=O)=O
• InChI: InChI=1S/C27H32N10O4S/c1-35-15-19-13-22(33-37(19)17-42(35,39)40)30-26-28-14-20(23(31-26)29-21(16-38)18-5-3-2-4-6-18)24-32-25(34-41-24)27-7-10-36(11-8-27)12-9-27/h2-6,13-14,21,38H,7-12,15-17H2,1H3,(H2,28,29,30,31,33)/t21-/m1/s1
• InChIKey: JAMXSMGAXXJQQN-OAQYLSRUSA-N
• XLogP: 2.08
• TPSA: 167.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol (CID 175921759) is (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol is CN1Cc2cc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nn2CS1(=O)=O.

What is the InChIKey of (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is JAMXSMGAXXJQQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32N10O4S/c1-35-15-19-13-22(33-37(19)17-42(35,39)40)30-26-28-14-20(23(31-26)29-21(16-38)18-5-3-2-4-6-18)24-32-25(34-41-24)27-7-10-36(11-8-27)12-9-27/h2-6,13-14,21,38H,7-12,15-17H2,1H3,(H2,28,29,30,31,33)/t21-/m1/s1.

What are the key properties of (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 592.69 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 175921759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).