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

C25H29N9O3 — CID 56952764

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

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 56952764) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone
• PubChem CID: 56952764
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone
• SMILES: CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)N3CCOCC3)c2)n1
• InChI: InChI=1S/C25H29N9O3/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/h4-5,10-14,16H,6-9,15H2,1-3H3,(H2,26,28,29)/t25-/m1/s1
• InChIKey: VOCBUHOVPOULGR-RUZDIDTESA-N
• XLogP: 2.19
• TPSA: 150.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 56952764) is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone.

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

The canonical SMILES for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone 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-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone?

The InChIKey is VOCBUHOVPOULGR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N9O3/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/h4-5,10-14,16H,6-9,15H2,1-3H3,(H2,26,28,29)/t25-/m1/s1.

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

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 503.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 56952764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).