2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol

C25H31N9O3 — CID 123785679

About 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol

2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol (PubChem CID 123785679) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol
• PubChem CID: 123785679
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol
• SMILES: CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(O)N3CCOCC3)c2)n1
• InChI: InChI=1S/C25H31N9O3/c1-16(2)25(3,19-4-5-20(27-13-19)17-10-28-24(26)29-11-17)23-31-22(37-32-23)18-12-30-34(14-18)15-21(35)33-6-8-36-9-7-33/h4-5,10-14,16,21,35H,6-9,15H2,1-3H3,(H2,26,28,29)
• InChIKey: SJWBCNNFJIOXOV-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 154.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol?

The IUPAC name of 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol (CID 123785679) is 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol.

What is the SMILES notation for 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol?

The canonical SMILES for 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(O)N3CCOCC3)c2)n1.

What is the InChIKey of 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol?

The InChIKey is SJWBCNNFJIOXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-16(2)25(3,19-4-5-20(27-13-19)17-10-28-24(26)29-11-17)23-31-22(37-32-23)18-12-30-34(14-18)15-21(35)33-6-8-36-9-7-33/h4-5,10-14,16,21,35H,6-9,15H2,1-3H3,(H2,26,28,29).

What are the key properties of 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol?

2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol has a molecular weight of 505.58 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanol is sourced from PubChem (CID 123785679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).