2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane

C46H54ClN15O3 — CID 158567786

About 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane

2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane (PubChem CID 158567786) has the molecular formula C46H54ClN15O3 and a molecular weight of 900.49 g/mol. Its IUPAC name is 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane.

Molecular Properties

• Compound Name: 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane
• PubChem CID: 158567786
• Molecular Formula: C46H54ClN15O3
• Molecular Weight: 900.49 g/mol
• Exact Mass: 899.42
• IUPAC Name: 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane
• SMILES: C.C.CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2ccc(Cl)nc2)n1.CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2ccc(NCCO)nc2)n1
• InChI: InChI=1S/C23H26N8O2.C21H20ClN7O.2CH4/c1-14(2)23(3,17-5-6-18(26-13-17)16-11-28-22(24)29-12-16)21-30-20(33-31-21)15-4-7-19(27-10-15)25-8-9-32;1-12(2)21(3,19-28-18(30-29-19)13-4-7-17(22)25-8-13)15-5-6-16(24-11-15)14-9-26-20(23)27-10-14;;/h4-7,10-14,32H,8-9H2,1-3H3,(H,25,27)(H2,24,28,29);4-12H,1-3H3,(H2,23,26,27);2*1H4
• InChIKey: HRRSGAMDUHWBKW-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 265.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.49
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane?

The IUPAC name of 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane (CID 158567786) is 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane.

What is the SMILES notation for 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane?

The canonical SMILES for 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane is C.C.CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2ccc(Cl)nc2)n1.CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2ccc(NCCO)nc2)n1.

What is the InChIKey of 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane?

The InChIKey is HRRSGAMDUHWBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2.C21H20ClN7O.2CH4/c1-14(2)23(3,17-5-6-18(26-13-17)16-11-28-22(24)29-12-16)21-30-20(33-31-21)15-4-7-19(27-10-15)25-8-9-32;1-12(2)21(3,19-28-18(30-29-19)13-4-7-17(22)25-8-13)15-5-6-16(24-11-15)14-9-26-20(23)27-10-14;;/h4-7,10-14,32H,8-9H2,1-3H3,(H,25,27)(H2,24,28,29);4-12H,1-3H3,(H2,23,26,27);2*1H4.

What are the key properties of 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane?

2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane has a molecular weight of 900.49 g/mol, XLogP of 8.39, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]ethanol;5-[5-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine;methane is sourced from PubChem (CID 158567786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).